[(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid

C27H33ClN2O5 — CID 66618177

IUPAC[(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)[C@H](C(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C27H33ClN2O5/c1-17(2)29(25(32)33)23(27(3,4)5)22(19-11-13-20(28)14-12-19)24(31)30-21(16-35-26(30)34)15-18-9-7-6-8-10-18/h6-14,17,21-23H,15-16H2,1-5H3,(H,32,33)/t21-,22?,23+/m0/s1
InChIKeyLLRXKOKVBDYBKH-OCESARCHSA-N
MW501.02 g/mol
LogP5.82
Rot. Bonds7

About [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid

[(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid (PubChem CID 66618177) has the molecular formula C27H33ClN2O5 and a molecular weight of 501.02 g/mol. Its IUPAC name is [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid
PubChem CID66618177
Molecular FormulaC27H33ClN2O5
Molecular Weight501.02 g/mol
Exact Mass500.21
IUPAC Name[(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)[C@H](C(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C27H33ClN2O5/c1-17(2)29(25(32)33)23(27(3,4)5)22(19-11-13-20(28)14-12-19)24(31)30-21(16-35-26(30)34)15-18-9-7-6-8-10-18/h6-14,17,21-23H,15-16H2,1-5H3,(H,32,33)/t21-,22?,23+/m0/s1
InChIKeyLLRXKOKVBDYBKH-OCESARCHSA-N
XLogP5.82
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid with MolForge

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Related Compounds

(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4R)-4-benzyl-3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-1,3-oxazolidin-2-one
CID 155077367
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4S)-4-benzyl-3-(3,3-dimethylbutanoyl)-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2R)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one;methane
CID 157354684
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
CID 102516311
(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
tert-butyl (5S)-5-[(1S)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(4-chlorophenyl)-2-oxoethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 66845535

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid (CID 66618177) is [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)[C@H](C(C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid?
The InChIKey is LLRXKOKVBDYBKH-OCESARCHSA-N. The full InChI is InChI=1S/C27H33ClN2O5/c1-17(2)29(25(32)33)23(27(3,4)5)22(19-11-13-20(28)14-12-19)24(31)30-21(16-35-26(30)34)15-18-9-7-6-8-10-18/h6-14,17,21-23H,15-16H2,1-5H3,(H,32,33)/t21-,22?,23+/m0/s1.
What are the key properties of [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid?
[(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid has a molecular weight of 501.02 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-(4-chlorophenyl)-4,4-dimethyl-1-oxopentan-3-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 66618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).