4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid

C21H22N2O7 — CID 50851613

IUPAC4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid
SMILESCOc1cc(CNC(=O)[C@@H]2COC(=O)N2Cc2ccc(C(=O)O)cc2)cc(OC)c1
InChIInChI=1S/C21H22N2O7/c1-28-16-7-14(8-17(9-16)29-2)10-22-19(24)18-12-30-21(27)23(18)11-13-3-5-15(6-4-13)20(25)26/h3-9,18H,10-12H2,1-2H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyKDOLPTIRBYSFSF-SFHVURJKSA-N
MW414.41 g/mol
LogP2.04
Rot. Bonds8

About 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid

4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid (PubChem CID 50851613) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid
PubChem CID50851613
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid
SMILESCOc1cc(CNC(=O)[C@@H]2COC(=O)N2Cc2ccc(C(=O)O)cc2)cc(OC)c1
InChIInChI=1S/C21H22N2O7/c1-28-16-7-14(8-17(9-16)29-2)10-22-19(24)18-12-30-21(27)23(18)11-13-3-5-15(6-4-13)20(25)26/h3-9,18H,10-12H2,1-2H3,(H,22,24)(H,25,26)/t18-/m0/s1
InChIKeyKDOLPTIRBYSFSF-SFHVURJKSA-N
XLogP2.04
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 50851178
(4S)-N-[(3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851281
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851251
(4S)-N-[(3,5-dimethoxyphenyl)methyl]-2-oxo-3-(1,3-thiazol-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851621
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
(4S)-3-[(3-methoxyphenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851942
4-[[(4S)-2-oxo-4-(pyridin-2-ylmethylcarbamoyl)-1,3-oxazolidin-3-yl]methyl]benzoic acid
CID 50851250
(4S)-3-[(3-methoxyphenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851331
3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82481104
methyl 4-[[(4S)-4-(2-morpholin-4-ylethylcarbamoyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 50851333
methyl 3-[[(4S)-2-oxo-4-(pyridin-4-ylmethylcarbamoyl)-1,3-oxazolidin-3-yl]methyl]benzoate
CID 50851275
(4S)-3-[(4-cyanophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851488

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid (CID 50851613) is 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid is COc1cc(CNC(=O)[C@@H]2COC(=O)N2Cc2ccc(C(=O)O)cc2)cc(OC)c1.
What is the InChIKey of 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid?
The InChIKey is KDOLPTIRBYSFSF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-28-16-7-14(8-17(9-16)29-2)10-22-19(24)18-12-30-21(27)23(18)11-13-3-5-15(6-4-13)20(25)26/h3-9,18H,10-12H2,1-2H3,(H,22,24)(H,25,26)/t18-/m0/s1.
What are the key properties of 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid?
4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid has a molecular weight of 414.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 50851613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).