benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate

C31H33BrN2O5 — CID 101258977

IUPACbenzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate
SMILESCC(C)[C@H]1N(C(=O)[C@@H](CCBr)CNC(=O)OCc2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33BrN2O5/c1-22(2)27-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)39-30(37)34(27)28(35)24(18-19-32)20-33-29(36)38-21-23-12-6-3-7-13-23/h3-17,22,24,27H,18-21H2,1-2H3,(H,33,36)/t24-,27+/m0/s1
InChIKeyWDAONIGXDLMMPI-RPLLCQBOSA-N
MW593.52 g/mol
LogP6.26
Rot. Bonds10

About benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate

benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate (PubChem CID 101258977) has the molecular formula C31H33BrN2O5 and a molecular weight of 593.52 g/mol. Its IUPAC name is benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate
PubChem CID101258977
Molecular FormulaC31H33BrN2O5
Molecular Weight593.52 g/mol
Exact Mass592.16
IUPAC Namebenzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate
SMILESCC(C)[C@H]1N(C(=O)[C@@H](CCBr)CNC(=O)OCc2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H33BrN2O5/c1-22(2)27-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)39-30(37)34(27)28(35)24(18-19-32)20-33-29(36)38-21-23-12-6-3-7-13-23/h3-17,22,24,27H,18-21H2,1-2H3,(H,33,36)/t24-,27+/m0/s1
InChIKeyWDAONIGXDLMMPI-RPLLCQBOSA-N
XLogP6.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-2-methyl-3-oxo-3-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-3-yl]propyl]carbamate
CID 101258981
benzyl N-[(2S)-2-benzyl-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]carbamate
CID 10838182
(4S)-3-[(2S)-2-(methoxymethoxy)-2-phenylacetyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893991
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
5,5-diphenyl-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 5251096
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
2-[3-oxo-3-(2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]isoindole-1,3-dione
CID 85319366
(4R)-4-methyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-1,3-oxazolidin-2-one
CID 10501109
3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102166389
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
(4S)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309212
(4S)-3-(2-fluoro-3-hydroxy-2-methylpent-4-enoyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733883

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate (CID 101258977) is benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate is CC(C)[C@H]1N(C(=O)[C@@H](CCBr)CNC(=O)OCc2ccccc2)C(=O)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate?
The InChIKey is WDAONIGXDLMMPI-RPLLCQBOSA-N. The full InChI is InChI=1S/C31H33BrN2O5/c1-22(2)27-31(25-14-8-4-9-15-25,26-16-10-5-11-17-26)39-30(37)34(27)28(35)24(18-19-32)20-33-29(36)38-21-23-12-6-3-7-13-23/h3-17,22,24,27H,18-21H2,1-2H3,(H,33,36)/t24-,27+/m0/s1.
What are the key properties of benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate?
benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate has a molecular weight of 593.52 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-bromo-2-[(4R)-2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]butyl]carbamate is sourced from PubChem (CID 101258977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).