(3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H19NO4 — CID 120628510

IUPAC(3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(C1Cc2ccccc21)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H19NO4/c19-15(14-7-11-3-1-2-4-13(11)14)18-8-12-9-22-6-5-17(12,10-18)16(20)21/h1-4,12,14H,5-10H2,(H,20,21)/t12-,14?,17+/m0/s1
InChIKeyCQAYVAJQCSVBJM-WAPNNBGYSA-N
MW301.34 g/mol
LogP1.28
Rot. Bonds2

About (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628510) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628510
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(C1Cc2ccccc21)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H19NO4/c19-15(14-7-11-3-1-2-4-13(11)14)18-8-12-9-22-6-5-17(12,10-18)16(20)21/h1-4,12,14H,5-10H2,(H,20,21)/t12-,14?,17+/m0/s1
InChIKeyCQAYVAJQCSVBJM-WAPNNBGYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(1-benzylpiperidine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627369
(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628919
(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627824
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(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
(3aS,7aS)-2-(2-naphthalen-2-ylsulfanylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628654
(3aS,7aS)-2-(1,3-dihydro-2-benzofuran-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626942
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628510) is (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(C1Cc2ccccc21)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is CQAYVAJQCSVBJM-WAPNNBGYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-15(14-7-11-3-1-2-4-13(11)14)18-8-12-9-22-6-5-17(12,10-18)16(20)21/h1-4,12,14H,5-10H2,(H,20,21)/t12-,14?,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).