(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid

C13H13NO5 — CID 68579037

IUPAC(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO5/c15-12(16)11-9-18-7-6-14(11)13(17)19-8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,15,16)/t11-/m0/s1
InChIKeyWNPQLRMEJXDSMA-NSHDSACASA-N
MW263.25 g/mol
LogP1.58
Rot. Bonds3

About (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid

(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid (PubChem CID 68579037) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid
PubChem CID68579037
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H13NO5/c15-12(16)11-9-18-7-6-14(11)13(17)19-8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,15,16)/t11-/m0/s1
InChIKeyWNPQLRMEJXDSMA-NSHDSACASA-N
XLogP1.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985
benzyl (2R)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333984
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
1-O-benzyl 2-O-methyl 4-methylidene-3,5-dihydro-2H-azepine-1,2-dicarboxylate
CID 134918353
(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10108536

Frequently Asked Questions

What is the IUPAC name of (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid?
The IUPAC name of (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid (CID 68579037) is (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid?
The canonical SMILES for (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid is O=C(O)[C@@H]1COC=CN1C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid?
The InChIKey is WNPQLRMEJXDSMA-NSHDSACASA-N. The full InChI is InChI=1S/C13H13NO5/c15-12(16)11-9-18-7-6-14(11)13(17)19-8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid?
(3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-phenylmethoxycarbonyl-2,3-dihydro-1,4-oxazine-3-carboxylic acid is sourced from PubChem (CID 68579037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).