(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid

C12H13NO5 — CID 688328

IUPAC(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1COCN1C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO5/c14-11(15)10-7-17-8-13(10)12(16)18-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m0/s1
InChIKeyXRRRGBIMHQARMF-JTQLQIEISA-N
MW251.24 g/mol
LogP1.07
Rot. Bonds3

About (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid

(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 688328) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID688328
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1COCN1C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO5/c14-11(15)10-7-17-8-13(10)12(16)18-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m0/s1
InChIKeyXRRRGBIMHQARMF-JTQLQIEISA-N
XLogP1.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
benzyl (4R)-4-[(2,6-dimethylphenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 53243017
benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate
CID 15487455
5-(3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)pentanoic acid
CID 57109367
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
CID 104701369
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
CID 153298928
(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid
CID 68579037

Frequently Asked Questions

What is the IUPAC name of (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid (CID 688328) is (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid is O=C(O)[C@@H]1COCN1C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is XRRRGBIMHQARMF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(15)10-7-17-8-13(10)12(16)18-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid?
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 688328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).