(4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C77H86F5N7O18S — CID 159427622

IUPAC(4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESC.C.COC(=O)C1CC(=O)NC1c1ccc(F)c(OC)c1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccc(F)c(OC)c1.COc1cc(C2NC(=O)C[C@@H]2C(=O)O)ccc1F.COc1cc([C@H]2NC(=O)C[C@@H]2N)ccc1F.COc1cc([C@H]2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C20H20FNO4S.C19H19FN2O4.C13H14FNO4.C12H12FNO4.C11H13FN2O2.2CH4/c1-12-4-7-14(8-5-12)27-20(19(24)26-3)11-17(23)22-18(20)13-6-9-15(21)16(10-13)25-2;1-25-16-9-13(7-8-14(16)20)18-15(10-17(23)22-18)21-19(24)26-11-12-5-3-2-4-6-12;1-18-10-5-7(3-4-9(10)14)12-8(13(17)19-2)6-11(16)15-12;1-18-9-4-6(2-3-8(9)13)11-7(12(16)17)5-10(15)14-11;1-16-9-4-6(2-3-7(9)12)11-8(13)5-10(15)14-11;;/h4-10,18H,11H2,1-3H3,(H,22,23);2-9,15,18H,10-11H2,1H3,(H,21,24)(H,22,23);3-5,8,12H,6H2,1-2H3,(H,15,16);2-4,7,11H,5H2,1H3,(H,14,15)(H,16,17);2-4,8,11H,5,13H2,1H3,(H,14,15);2*1H4/t18?,20-;15-,18+;;7-,11?;8-,11+;;/m10.00../s1
InChIKeyLQOJPEGHBIUNTK-SCSHWDDASA-N
MW1524.62 g/mol
LogP10.37
Rot. Bonds18

About (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 159427622) has the molecular formula C77H86F5N7O18S and a molecular weight of 1524.62 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID159427622
Molecular FormulaC77H86F5N7O18S
Molecular Weight1524.62 g/mol
Exact Mass1523.57
IUPAC Name(4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESC.C.COC(=O)C1CC(=O)NC1c1ccc(F)c(OC)c1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccc(F)c(OC)c1.COc1cc(C2NC(=O)C[C@@H]2C(=O)O)ccc1F.COc1cc([C@H]2NC(=O)C[C@@H]2N)ccc1F.COc1cc([C@H]2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)ccc1F
InChIInChI=1S/C20H20FNO4S.C19H19FN2O4.C13H14FNO4.C12H12FNO4.C11H13FN2O2.2CH4/c1-12-4-7-14(8-5-12)27-20(19(24)26-3)11-17(23)22-18(20)13-6-9-15(21)16(10-13)25-2;1-25-16-9-13(7-8-14(16)20)18-15(10-17(23)22-18)21-19(24)26-11-12-5-3-2-4-6-12;1-18-10-5-7(3-4-9(10)14)12-8(13(17)19-2)6-11(16)15-12;1-18-9-4-6(2-3-8(9)13)11-7(12(16)17)5-10(15)14-11;1-16-9-4-6(2-3-7(9)12)11-8(13)5-10(15)14-11;;/h4-10,18H,11H2,1-3H3,(H,22,23);2-9,15,18H,10-11H2,1H3,(H,21,24)(H,22,23);3-5,8,12H,6H2,1-2H3,(H,15,16);2-4,7,11H,5H2,1H3,(H,14,15)(H,16,17);2-4,8,11H,5,13H2,1H3,(H,14,15);2*1H4/t18?,20-;15-,18+;;7-,11?;8-,11+;;/m10.00../s1
InChIKeyLQOJPEGHBIUNTK-SCSHWDDASA-N
XLogP10.37
TPSA345.90 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001524.62
LogP ≤ 510.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157229182
CID 157229182
CID 157256914
CID 157256914
(4S)-4-amino-5-(2-methylphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate;methane;methyl (3R)-2-(2-methylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate;(3S)-2-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid;phenylmethanol
CID 157732008
(5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 158327772
acetic acid;(4S)-4-amino-5-(3,5-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(3,5-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;3,5-difluorobenzaldehyde;(2R,3R)-2-(3,5-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (2R,3R)-2-(3,5-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane
CID 158463724
CID 159036866
CID 159036866
acetic acid;(4S)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;furan-2,5-dione;methane;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 159591759
acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;(2R,3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (2R,3R)-2-(3-ethylphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane
CID 160186241
acetic acid;(4S,5R)-4-amino-5-(2,4-difluorophenyl)pyrrolidin-2-one;azane;benzyl N-[(2R,3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidin-3-yl]carbamate;2,4-difluorobenzaldehyde;(2S,3S)-2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid;ethanol;furan-2,5-dione;4-methylbenzenethiol;methyl (3R)-2-(2,4-difluorophenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 161418379
CID 161511308
CID 161511308
CID 161543204
CID 161543204
acetic acid;azane;benzyl N-[(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;furan-2,5-dione;methane;3-methoxybenzaldehyde;2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylic acid;(3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;4-methylbenzenethiol;methyl (3R)-2-(3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl (3S)-2-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate;2-methyloxolane
CID 164947545

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 159427622) is (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is C.C.COC(=O)C1CC(=O)NC1c1ccc(F)c(OC)c1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccc(F)c(OC)c1.COc1cc(C2NC(=O)C[C@@H]2C(=O)O)ccc1F.COc1cc([C@H]2NC(=O)C[C@@H]2N)ccc1F.COc1cc([C@H]2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)ccc1F.
What is the InChIKey of (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LQOJPEGHBIUNTK-SCSHWDDASA-N. The full InChI is InChI=1S/C20H20FNO4S.C19H19FN2O4.C13H14FNO4.C12H12FNO4.C11H13FN2O2.2CH4/c1-12-4-7-14(8-5-12)27-20(19(24)26-3)11-17(23)22-18(20)13-6-9-15(21)16(10-13)25-2;1-25-16-9-13(7-8-14(16)20)18-15(10-17(23)22-18)21-19(24)26-11-12-5-3-2-4-6-12;1-18-10-5-7(3-4-9(10)14)12-8(13(17)19-2)6-11(16)15-12;1-18-9-4-6(2-3-8(9)13)11-7(12(16)17)5-10(15)14-11;1-16-9-4-6(2-3-7(9)12)11-8(13)5-10(15)14-11;;/h4-10,18H,11H2,1-3H3,(H,22,23);2-9,15,18H,10-11H2,1H3,(H,21,24)(H,22,23);3-5,8,12H,6H2,1-2H3,(H,15,16);2-4,7,11H,5H2,1H3,(H,14,15)(H,16,17);2-4,8,11H,5,13H2,1H3,(H,14,15);2*1H4/t18?,20-;15-,18+;;7-,11?;8-,11+;;/m10.00../s1.
What are the key properties of (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 1524.62 g/mol, XLogP of 10.37, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-amino-5-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one;benzyl N-[(2R,3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate;(3S)-2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid;methane;methyl (3R)-2-(4-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxylate;methyl 2-(4-fluoro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 159427622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).