(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

C26H32N2O4 — CID 134583905

IUPAC(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C2CN(C(C)(C)C)CC2C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)27-15-22(19-10-12-21(31-4)13-11-19)23(16-27)24(29)28-20(17-32-25(28)30)14-18-8-6-5-7-9-18/h5-13,20,22-23H,14-17H2,1-4H3/t20-,22?,23?/m0/s1
InChIKeyWVLGWASWQBIQTI-RBKXMNCYSA-N
MW436.55 g/mol
LogP4.10
Rot. Bonds5

About (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 134583905) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID134583905
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C2CN(C(C)(C)C)CC2C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)27-15-22(19-10-12-21(31-4)13-11-19)23(16-27)24(29)28-20(17-32-25(28)30)14-18-8-6-5-7-9-18/h5-13,20,22-23H,14-17H2,1-4H3/t20-,22?,23?/m0/s1
InChIKeyWVLGWASWQBIQTI-RBKXMNCYSA-N
XLogP4.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

tert-butyl 3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylpyrrolidine-1-carboxylate
CID 142165677
(4S)-4-benzyl-3-[(3R,4R)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70273712
(4S)-4-benzyl-3-[(3S,4S)-1-benzyl-4-phenylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 70203057
(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 153407374
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 159175739
(4S)-4-benzyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 118160677
1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
(4S)-4-benzyl-3-[(1S,2S)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one;(4S)-4-methyl-3-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,3-oxazolidin-2-one
CID 160537927
(4R)-4-benzyl-3-[(3R,4R)-1-benzyl-4-methylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 22871815
(4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 20694323
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
4-benzyl-3-(3-hydroxy-3-phenylbutanoyl)-1,3-oxazolidin-2-one
CID 118938439

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (CID 134583905) is (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is COc1ccc(C2CN(C(C)(C)C)CC2C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is WVLGWASWQBIQTI-RBKXMNCYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-26(2,3)27-15-22(19-10-12-21(31-4)13-11-19)23(16-27)24(29)28-20(17-32-25(28)30)14-18-8-6-5-7-9-18/h5-13,20,22-23H,14-17H2,1-4H3/t20-,22?,23?/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 436.55 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134583905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).