(3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid

C15H16N2O6 — CID 125133068

IUPAC(3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid
SMILESC[C@@H]1Oc2c(cccc2C(=O)N2CCOC[C@H]2C(=O)O)NC1=O
InChIInChI=1S/C15H16N2O6/c1-8-13(18)16-10-4-2-3-9(12(10)23-8)14(19)17-5-6-22-7-11(17)15(20)21/h2-4,8,11H,5-7H2,1H3,(H,16,18)(H,20,21)/t8-,11-/m0/s1
InChIKeyCDSJLWKZRQITEN-KWQFWETISA-N
MW320.30 g/mol
LogP0.33
Rot. Bonds2

About (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid

(3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid (PubChem CID 125133068) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid
PubChem CID125133068
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name(3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid
SMILESC[C@@H]1Oc2c(cccc2C(=O)N2CCOC[C@H]2C(=O)O)NC1=O
InChIInChI=1S/C15H16N2O6/c1-8-13(18)16-10-4-2-3-9(12(10)23-8)14(19)17-5-6-22-7-11(17)15(20)21/h2-4,8,11H,5-7H2,1H3,(H,16,18)(H,20,21)/t8-,11-/m0/s1
InChIKeyCDSJLWKZRQITEN-KWQFWETISA-N
XLogP0.33
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid
CID 122113645
8-(2,2-dimethylazetidine-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 71874564
4-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)morpholine-3-carboxylic acid
CID 115730889
(3S)-4-(2-ethylbenzoyl)morpholine-3-carboxylic acid
CID 124596295
2-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701832
8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119487285
(3R)-4-[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]morpholine-3-carboxylic acid
CID 125151027
2-methyl-8-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120879583
2-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701815
(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 97212972
(3R)-4-(2,5-dimethylfuran-3-carbonyl)morpholine-3-carboxylic acid
CID 124513696
4-(2-iodo-3-methylbenzoyl)morpholine-3-carboxamide
CID 113346648

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid (CID 125133068) is (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid is C[C@@H]1Oc2c(cccc2C(=O)N2CCOC[C@H]2C(=O)O)NC1=O.
What is the InChIKey of (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid?
The InChIKey is CDSJLWKZRQITEN-KWQFWETISA-N. The full InChI is InChI=1S/C15H16N2O6/c1-8-13(18)16-10-4-2-3-9(12(10)23-8)14(19)17-5-6-22-7-11(17)15(20)21/h2-4,8,11H,5-7H2,1H3,(H,16,18)(H,20,21)/t8-,11-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid?
(3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125133068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).