(3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C21H27NO5 — CID 120626890

IUPAC(3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1ccc(C2(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)CCOCC2)cc1
InChIInChI=1S/C21H27NO5/c1-15-2-4-16(5-3-15)20(6-9-26-10-7-20)18(23)22-12-17-13-27-11-8-21(17,14-22)19(24)25/h2-5,17H,6-14H2,1H3,(H,24,25)/t17-,21+/m0/s1
InChIKeyOTHRGBKOSQECCW-LAUBAEHRSA-N
MW373.45 g/mol
LogP1.99
Rot. Bonds3

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

(3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626890) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626890
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1ccc(C2(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)CCOCC2)cc1
InChIInChI=1S/C21H27NO5/c1-15-2-4-16(5-3-15)20(6-9-26-10-7-20)18(23)22-12-17-13-27-11-8-21(17,14-22)19(24)25/h2-5,17H,6-14H2,1H3,(H,24,25)/t17-,21+/m0/s1
InChIKeyOTHRGBKOSQECCW-LAUBAEHRSA-N
XLogP1.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-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

(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-[1-(3,4-dichlorophenyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628468
(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627881
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
(3,5-dimethylpiperidin-1-yl)-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 75537654
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809949
(3aS,7aS)-2-(4-cyanooxane-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628449
(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-[2-(2-methoxy-5-methylphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626701
1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 154767501
(3aS,7aS)-2-(2-ethylsulfonylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628878

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (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) is (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1ccc(C2(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)CCOCC2)cc1.
What is the InChIKey of (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is OTHRGBKOSQECCW-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H27NO5/c1-15-2-4-16(5-3-15)20(6-9-26-10-7-20)18(23)22-12-17-13-27-11-8-21(17,14-22)19(24)25/h2-5,17H,6-14H2,1H3,(H,24,25)/t17-,21+/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-(4-methylphenyl)oxane-4-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).