[1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C16H22N2O5 — CID 54296386

IUPAC[1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H22N2O5/c1-10(2)13(17-16(21)22)14(19)18-9-23-15(20)12(18)8-11-6-4-3-5-7-11/h3-7,10,12-13,15,17,20H,8-9H2,1-2H3,(H,21,22)/t12-,13?,15+/m0/s1
InChIKeySBBGYUYZPCJQBW-RMTCENKZSA-N
MW322.36 g/mol
LogP1.02
Rot. Bonds5

About [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 54296386) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID54296386
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)C(NC(=O)O)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H22N2O5/c1-10(2)13(17-16(21)22)14(19)18-9-23-15(20)12(18)8-11-6-4-3-5-7-11/h3-7,10,12-13,15,17,20H,8-9H2,1-2H3,(H,21,22)/t12-,13?,15+/m0/s1
InChIKeySBBGYUYZPCJQBW-RMTCENKZSA-N
XLogP1.02
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-[5-hydroxy-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139783814
[1-[[1-(5-acetyloxy-4-benzyl-1,3-oxazolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 142626218
[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate
CID 74992060
3-[1-(4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl)-3-methyl-1-oxobutan-2-yl]morpholine-4-carboxamide
CID 142626204
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate
CID 139783809
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 59610415
tert-butyl N-[(2S)-1-[(2S)-2-benzyl-3-ethoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23656533
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-4-carboxylic acid
CID 119166665

Frequently Asked Questions

What is the IUPAC name of [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 54296386) is [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)N1CO[C@@H](O)[C@@H]1Cc1ccccc1.
What is the InChIKey of [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is SBBGYUYZPCJQBW-RMTCENKZSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(2)13(17-16(21)22)14(19)18-9-23-15(20)12(18)8-11-6-4-3-5-7-11/h3-7,10,12-13,15,17,20H,8-9H2,1-2H3,(H,21,22)/t12-,13?,15+/m0/s1.
What are the key properties of [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 322.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4S,5R)-4-benzyl-5-hydroxy-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 54296386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).