methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate

C21H22N2O6 — CID 50851178

IUPACmethyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)OC[C@H]2C(=O)NCc2cccc(OC)c2)cc1
InChIInChI=1S/C21H22N2O6/c1-27-17-5-3-4-15(10-17)11-22-19(24)18-13-29-21(26)23(18)12-14-6-8-16(9-7-14)20(25)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyHNHGGIUISXVNLF-SFHVURJKSA-N
MW398.42 g/mol
LogP2.12
Rot. Bonds7

About methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate

methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate (PubChem CID 50851178) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
PubChem CID50851178
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)OC[C@H]2C(=O)NCc2cccc(OC)c2)cc1
InChIInChI=1S/C21H22N2O6/c1-27-17-5-3-4-15(10-17)11-22-19(24)18-13-29-21(26)23(18)12-14-6-8-16(9-7-14)20(25)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyHNHGGIUISXVNLF-SFHVURJKSA-N
XLogP2.12
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate with MolForge

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Related Compounds

(4S)-N-[(3-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851281
4-[[(4S)-4-[(3,5-dimethoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoic acid
CID 50851613
(4S)-3-[(3-methoxyphenyl)methyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851942
(4S)-3-[(3-methoxyphenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851331
methyl 3-[[(4S)-2-oxo-4-(pyridin-4-ylmethylcarbamoyl)-1,3-oxazolidin-3-yl]methyl]benzoate
CID 50851275
3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 82481104
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851251
(4S)-3-[(3-methoxyphenyl)methyl]-N-(oxan-4-yl)-2-oxo-1,3-oxazolidine-4-carboxamide
CID 50851931
methyl 4-[[(4S)-4-(2-morpholin-4-ylethylcarbamoyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 50851333
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
(4S)-N-[(3,5-dimethoxyphenyl)methyl]-2-oxo-3-(1,3-thiazol-2-ylmethyl)-1,3-oxazolidine-4-carboxamide
CID 50851621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate (CID 50851178) is methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)OC[C@H]2C(=O)NCc2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate?
The InChIKey is HNHGGIUISXVNLF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-17-5-3-4-15(10-17)11-22-19(24)18-13-29-21(26)23(18)12-14-6-8-16(9-7-14)20(25)28-2/h3-10,18H,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate?
methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4S)-4-[(3-methoxyphenyl)methylcarbamoyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 50851178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).