(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C22H23NO4 — CID 137338983

IUPAC(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)N3C[C@@H]4COCC[C@]4(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C22H23NO4/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)20(24)23-12-19-13-27-11-10-22(19,14-23)21(25)26/h2-9,19H,10-14H2,1H3,(H,25,26)/t19-,22+/m1/s1
InChIKeyZEKLUKUENGFUME-KNQAVFIVSA-N
MW365.43 g/mol
LogP3.23
Rot. Bonds3

About (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137338983) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137338983
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)N3C[C@@H]4COCC[C@]4(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C22H23NO4/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)20(24)23-12-19-13-27-11-10-22(19,14-23)21(25)26/h2-9,19H,10-14H2,1H3,(H,25,26)/t19-,22+/m1/s1
InChIKeyZEKLUKUENGFUME-KNQAVFIVSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
(3aS,7aS)-2-[4-(2-methoxyethoxy)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627514
(3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628045
(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-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626890
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628589
(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628965
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137338983) is (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1ccc(-c2ccc(C(=O)N3C[C@@H]4COCC[C@]4(C(=O)O)C3)cc2)cc1.
What is the InChIKey of (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is ZEKLUKUENGFUME-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)20(24)23-12-19-13-27-11-10-22(19,14-23)21(25)26/h2-9,19H,10-14H2,1H3,(H,25,26)/t19-,22+/m1/s1.
What are the key properties of (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137338983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).