(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

C20H24N2O6 — CID 120628841

IUPAC(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
SMILESCC1Oc2ccccc2N(CCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1=O
InChIInChI=1S/C20H24N2O6/c1-13-18(24)22(15-4-2-3-5-16(15)28-13)8-6-17(23)21-10-14-11-27-9-7-20(14,12-21)19(25)26/h2-5,13-14H,6-12H2,1H3,(H,25,26)/t13?,14-,20+/m0/s1
InChIKeyQUXSPRZYOFFCJP-RXWSBMROSA-N
MW388.42 g/mol
LogP1.14
Rot. Bonds4

About (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

(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 (PubChem CID 120628841) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID120628841
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name(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
SMILESCC1Oc2ccccc2N(CCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1=O
InChIInChI=1S/C20H24N2O6/c1-13-18(24)22(15-4-2-3-5-16(15)28-13)8-6-17(23)21-10-14-11-27-9-7-20(14,12-21)19(25)26/h2-5,13-14H,6-12H2,1H3,(H,25,26)/t13?,14-,20+/m0/s1
InChIKeyQUXSPRZYOFFCJP-RXWSBMROSA-N
XLogP1.14
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1Oc2ccccc2N(CCC(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1=O.
What is the InChIKey of (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?
The InChIKey is QUXSPRZYOFFCJP-RXWSBMROSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-13-18(24)22(15-4-2-3-5-16(15)28-13)8-6-17(23)21-10-14-11-27-9-7-20(14,12-21)19(25)26/h2-5,13-14H,6-12H2,1H3,(H,25,26)/t13?,14-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.42 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 120628841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).