(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

C12H13NO5 — CID 96663913

IUPAC(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCOc1ccc(CN2C(=O)OC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H13NO5/c1-17-9-4-2-8(3-5-9)6-13-10(11(14)15)7-18-12(13)16/h2-5,10H,6-7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyJOHJLKRKIVMWEF-JTQLQIEISA-N
MW251.24 g/mol
LogP1.10
Rot. Bonds4

About (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 96663913) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID96663913
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCOc1ccc(CN2C(=O)OC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H13NO5/c1-17-9-4-2-8(3-5-9)6-13-10(11(14)15)7-18-12(13)16/h2-5,10H,6-7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyJOHJLKRKIVMWEF-JTQLQIEISA-N
XLogP1.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82481104
3-[(4-bromophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 115060250
(4S)-N-[(3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851281
3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82480494
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851251
(4R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90423794
4-(1-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 146157496
4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid
CID 50851613
(4S,5S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 129249020
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 50851178
(4S)-3-benzyl-N-methyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851402

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 96663913) is (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is COc1ccc(CN2C(=O)OC[C@H]2C(=O)O)cc1.
What is the InChIKey of (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is JOHJLKRKIVMWEF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-9-4-2-8(3-5-9)6-13-10(11(14)15)7-18-12(13)16/h2-5,10H,6-7H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 96663913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).