(4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine

C96H105F14N5O13Si — CID 161323174

IUPAC(4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine
SMILESCC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C1.CC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)O)C1.CCN(C[Si](C)(C)C)C(C)(C)C.O=C(O)/C(F)=C/c1ccc(F)cc1F.O=C1C[C@H](Cc2ccccc2)CO1.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)/C(F)=C/c1ccc(F)cc1F.O=Cc1ccc(F)cc1F
InChIInChI=1S/C25H27F3N2O3.C19H14F3NO3.C15H18F3NO2.C11H12O2.C10H25NSi.C9H5F3O2.C7H4F2O/c1-24(2,3)29-13-20(19-10-9-17(26)12-21(19)27)25(28,15-29)22(31)30-18(14-33-23(30)32)11-16-7-5-4-6-8-16;20-14-7-6-13(16(21)10-14)9-17(22)18(24)23-15(11-26-19(23)25)8-12-4-2-1-3-5-12;1-14(2,3)19-7-11(15(18,8-19)13(20)21)10-5-4-9(16)6-12(10)17;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-8-11(10(2,3)4)9-12(5,6)7;10-6-2-1-5(7(11)4-6)3-8(12)9(13)14;8-6-2-1-5(4-10)7(9)3-6/h4-10,12,18,20H,11,13-15H2,1-3H3;1-7,9-10,15H,8,11H2;4-6,11H,7-8H2,1-3H3,(H,20,21);1-5,10H,6-8H2;8-9H2,1-7H3;1-4H,(H,13,14);1-4H/b;17-9-;;;;8-3-;/t18-,20+,25+;15-;11-,15-;10-;;;/m1100.../s1
InChIKeyVKKLTTCXZKTBOU-YCASFOPYSA-N
MW1830.98 g/mol
LogP20.20
Rot. Bonds18

About (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine

(4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine (PubChem CID 161323174) has the molecular formula C96H105F14N5O13Si and a molecular weight of 1830.98 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine
PubChem CID161323174
Molecular FormulaC96H105F14N5O13Si
Molecular Weight1830.98 g/mol
Exact Mass1829.73
IUPAC Name(4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine
SMILESCC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C1.CC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)O)C1.CCN(C[Si](C)(C)C)C(C)(C)C.O=C(O)/C(F)=C/c1ccc(F)cc1F.O=C1C[C@H](Cc2ccccc2)CO1.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)/C(F)=C/c1ccc(F)cc1F.O=Cc1ccc(F)cc1F
InChIInChI=1S/C25H27F3N2O3.C19H14F3NO3.C15H18F3NO2.C11H12O2.C10H25NSi.C9H5F3O2.C7H4F2O/c1-24(2,3)29-13-20(19-10-9-17(26)12-21(19)27)25(28,15-29)22(31)30-18(14-33-23(30)32)11-16-7-5-4-6-8-16;20-14-7-6-13(16(21)10-14)9-17(22)18(24)23-15(11-26-19(23)25)8-12-4-2-1-3-5-12;1-14(2,3)19-7-11(15(18,8-19)13(20)21)10-5-4-9(16)6-12(10)17;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-8-11(10(2,3)4)9-12(5,6)7;10-6-2-1-5(7(11)4-6)3-8(12)9(13)14;8-6-2-1-5(4-10)7(9)3-6/h4-10,12,18,20H,11,13-15H2,1-3H3;1-7,9-10,15H,8,11H2;4-6,11H,7-8H2,1-3H3,(H,20,21);1-5,10H,6-8H2;8-9H2,1-7H3;1-4H,(H,13,14);1-4H/b;17-9-;;;;8-3-;/t18-,20+,25+;15-;11-,15-;10-;;;/m1100.../s1
InChIKeyVKKLTTCXZKTBOU-YCASFOPYSA-N
XLogP20.20
TPSA220.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001830.98
LogP ≤ 520.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde
CID 158224184
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
(4S)-4-benzyl-3-[(E)-3-(6-chloro-2-fluoro-3-pyridinyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 126560532
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
(4S)-4-benzyl-3-[(E)-3-(3-methylimidazol-4-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 171755865
(4S)-4-benzyl-3-[(E)-4,4,4-trifluoro-3-(4-fluorophenyl)but-2-enoyl]-1,3-oxazolidin-2-one
CID 68726541
(4S)-4-benzyl-3-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770616
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4R)-3-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one;ethyl (Z)-2-fluoro-3-(5-fluoro-2-pyridinyl)prop-2-enoate;(Z)-2-fluoro-3-(5-fluoro-2-pyridinyl)prop-2-enoic acid;(4R)-3-[(Z)-2-fluoro-3-(5-fluoro-2-pyridinyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(4R)-4-phenyl-1,3-oxazolidin-2-one
CID 158534898
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4R)-4-benzyl-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 11050056

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine?
The IUPAC name of (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine (CID 161323174) is (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine.
What is the SMILES notation for (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine?
The canonical SMILES for (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine is CC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)C1.CC(C)(C)N1C[C@@H](c2ccc(F)cc2F)[C@](F)(C(=O)O)C1.CCN(C[Si](C)(C)C)C(C)(C)C.O=C(O)/C(F)=C/c1ccc(F)cc1F.O=C1C[C@H](Cc2ccccc2)CO1.O=C1OC[C@@H](Cc2ccccc2)N1C(=O)/C(F)=C/c1ccc(F)cc1F.O=Cc1ccc(F)cc1F.
What is the InChIKey of (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine?
The InChIKey is VKKLTTCXZKTBOU-YCASFOPYSA-N. The full InChI is InChI=1S/C25H27F3N2O3.C19H14F3NO3.C15H18F3NO2.C11H12O2.C10H25NSi.C9H5F3O2.C7H4F2O/c1-24(2,3)29-13-20(19-10-9-17(26)12-21(19)27)25(28,15-29)22(31)30-18(14-33-23(30)32)11-16-7-5-4-6-8-16;20-14-7-6-13(16(21)10-14)9-17(22)18(24)23-15(11-26-19(23)25)8-12-4-2-1-3-5-12;1-14(2,3)19-7-11(15(18,8-19)13(20)21)10-5-4-9(16)6-12(10)17;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-8-11(10(2,3)4)9-12(5,6)7;10-6-2-1-5(7(11)4-6)3-8(12)9(13)14;8-6-2-1-5(4-10)7(9)3-6/h4-10,12,18,20H,11,13-15H2,1-3H3;1-7,9-10,15H,8,11H2;4-6,11H,7-8H2,1-3H3,(H,20,21);1-5,10H,6-8H2;8-9H2,1-7H3;1-4H,(H,13,14);1-4H/b;17-9-;;;;8-3-;/t18-,20+,25+;15-;11-,15-;10-;;;/m1100.../s1.
What are the key properties of (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine?
(4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine has a molecular weight of 1830.98 g/mol, XLogP of 20.20, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine is sourced from PubChem (CID 161323174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).