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

C116H121F14N9O23S3 — CID 158463724

About 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

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 (PubChem CID 158463724) has the molecular formula C116H121F14N9O23S3 and a molecular weight of 2371.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158463724
• Molecular Formula: C116H121F14N9O23S3
• Molecular Weight: 2371.46 g/mol
• Exact Mass: 2369.75
• IUPAC Name: 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
• SMILES: C.C.C.CC(=O)O.CC1CCCO1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N[C@@H]1c1cc(F)cc(F)c1.COC(=O)[C@H]1CC(=O)NC1c1cc(F)cc(F)c1.Cc1ccc(S)cc1.Cc1ccc(S[C@]2(C(=O)O)CC(=O)N[C@@H]2c2cc(F)cc(F)c2)cc1.N.N[C@H]1CC(=O)NC1c1cc(F)cc(F)c1.O=C1C=CC(=O)O1.O=C1C[C@H](C(=O)O)C(c2cc(F)cc(F)c2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)C(c2cc(F)cc(F)c2)N1.O=Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C19H17F2NO3S.C18H16F2N2O3.C18H15F2NO3S.C12H11F2NO3.C11H9F2NO3.C10H10F2N2O.C7H4F2O.C7H8S.C5H10O.C4H2O3.C2H4O2.3CH4.H3N/c1-11-3-5-15(6-4-11)26-19(18(24)25-2)10-16(23)22-17(19)12-7-13(20)9-14(21)8-12;19-13-6-12(7-14(20)8-13)17-15(9-16(23)22-17)21-18(24)25-10-11-4-2-1-3-5-11;1-10-2-4-14(5-3-10)25-18(17(23)24)9-15(22)21-16(18)11-6-12(19)8-13(20)7-11;1-18-12(17)9-5-10(16)15-11(9)6-2-7(13)4-8(14)3-6;12-6-1-5(2-7(13)3-6)10-8(11(16)17)4-9(15)14-10;11-6-1-5(2-7(12)3-6)10-8(13)4-9(15)14-10;8-6-1-5(4-10)2-7(9)3-6;1-6-2-4-7(8)5-3-6;1-5-3-2-4-6-5;5-3-1-2-4(6)7-3;1-2(3)4;;;;/h3-9,17H,10H2,1-2H3,(H,22,23);1-8,15,17H,9-10H2,(H,21,24)(H,22,23);2-8,16H,9H2,1H3,(H,21,22)(H,23,24);2-4,9,11H,5H2,1H3,(H,15,16);1-3,8,10H,4H2,(H,14,15)(H,16,17);1-3,8,10H,4,13H2,(H,14,15);1-4H;2-5,8H,1H3;5H,2-4H2,1H3;1-2H;1H3,(H,3,4);3*1H4;1H3/t17-,19-;15-,17?;16-,18-;9-,11?;2*8-,10?;;;;;;;;;/m101000........./s1
• InChIKey: RXQQKTXTEROWBL-IVMSIDMNSA-N
• XLogP: 20.24
• TPSA: 508.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2371.46
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C.CC(=O)O.CC1CCCO1.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N[C@@H]1c1cc(F)cc(F)c1.COC(=O)[C@H]1CC(=O)NC1c1cc(F)cc(F)c1.Cc1ccc(S)cc1.Cc1ccc(S[C@]2(C(=O)O)CC(=O)N[C@@H]2c2cc(F)cc(F)c2)cc1.N.N[C@H]1CC(=O)NC1c1cc(F)cc(F)c1.O=C1C=CC(=O)O1.O=C1C[C@H](C(=O)O)C(c2cc(F)cc(F)c2)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)C(c2cc(F)cc(F)c2)N1.O=Cc1cc(F)cc(F)c1.

What is the InChIKey of 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?

The InChIKey is RXQQKTXTEROWBL-IVMSIDMNSA-N. The full InChI is InChI=1S/C19H17F2NO3S.C18H16F2N2O3.C18H15F2NO3S.C12H11F2NO3.C11H9F2NO3.C10H10F2N2O.C7H4F2O.C7H8S.C5H10O.C4H2O3.C2H4O2.3CH4.H3N/c1-11-3-5-15(6-4-11)26-19(18(24)25-2)10-16(23)22-17(19)12-7-13(20)9-14(21)8-12;19-13-6-12(7-14(20)8-13)17-15(9-16(23)22-17)21-18(24)25-10-11-4-2-1-3-5-11;1-10-2-4-14(5-3-10)25-18(17(23)24)9-15(22)21-16(18)11-6-12(19)8-13(20)7-11;1-18-12(17)9-5-10(16)15-11(9)6-2-7(13)4-8(14)3-6;12-6-1-5(2-7(13)3-6)10-8(11(16)17)4-9(15)14-10;11-6-1-5(2-7(12)3-6)10-8(13)4-9(15)14-10;8-6-1-5(4-10)2-7(9)3-6;1-6-2-4-7(8)5-3-6;1-5-3-2-4-6-5;5-3-1-2-4(6)7-3;1-2(3)4;;;;/h3-9,17H,10H2,1-2H3,(H,22,23);1-8,15,17H,9-10H2,(H,21,24)(H,22,23);2-8,16H,9H2,1H3,(H,21,22)(H,23,24);2-4,9,11H,5H2,1H3,(H,15,16);1-3,8,10H,4H2,(H,14,15)(H,16,17);1-3,8,10H,4,13H2,(H,14,15);1-4H;2-5,8H,1H3;5H,2-4H2,1H3;1-2H;1H3,(H,3,4);3*1H4;1H3/t17-,19-;15-,17?;16-,18-;9-,11?;2*8-,10?;;;;;;;;;/m101000........./s1.

What are the key properties of 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?

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 has a molecular weight of 2371.46 g/mol, XLogP of 20.24, 18 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158463724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).