(3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H22N2O6 — CID 120628456

IUPAC(3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC1Oc2ccccc2N(CC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1=O
InChIInChI=1S/C19H22N2O6/c1-12-17(23)21(14-4-2-3-5-15(14)27-12)9-16(22)20-8-13-10-26-7-6-19(13,11-20)18(24)25/h2-5,12-13H,6-11H2,1H3,(H,24,25)/t12?,13-,19+/m0/s1
InChIKeyBFNZUOLOXZTYFM-MALMCIGFSA-N
MW374.39 g/mol
LogP0.75
Rot. Bonds3

About (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628456) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628456
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name(3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC1Oc2ccccc2N(CC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1=O
InChIInChI=1S/C19H22N2O6/c1-12-17(23)21(14-4-2-3-5-15(14)27-12)9-16(22)20-8-13-10-26-7-6-19(13,11-20)18(24)25/h2-5,12-13H,6-11H2,1H3,(H,24,25)/t12?,13-,19+/m0/s1
InChIKeyBFNZUOLOXZTYFM-MALMCIGFSA-N
XLogP0.75
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628841
(3aS,7aS)-2-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628049
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 120656733
(3aS,7aS)-2-(2-naphthalen-2-ylsulfanylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628654
2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
CID 125153960
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656732

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628456) is (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC1Oc2ccccc2N(CC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1=O.
What is the InChIKey of (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is BFNZUOLOXZTYFM-MALMCIGFSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-12-17(23)21(14-4-2-3-5-15(14)27-12)9-16(22)20-8-13-10-26-7-6-19(13,11-20)18(24)25/h2-5,12-13H,6-11H2,1H3,(H,24,25)/t12?,13-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).