(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C21H27NO5 — CID 120627881

IUPAC(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cccc(C2(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)CCCC2)c1
InChIInChI=1S/C21H27NO5/c1-26-17-6-4-5-15(11-17)20(7-2-3-8-20)18(23)22-12-16-13-27-10-9-21(16,14-22)19(24)25/h4-6,11,16H,2-3,7-10,12-14H2,1H3,(H,24,25)/t16-,21+/m0/s1
InChIKeyHWOGGXQLPHFRNY-HRAATJIYSA-N
MW373.45 g/mol
LogP2.46
Rot. Bonds4

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

(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627881) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627881
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cccc(C2(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)CCCC2)c1
InChIInChI=1S/C21H27NO5/c1-26-17-6-4-5-15(11-17)20(7-2-3-8-20)18(23)22-12-16-13-27-10-9-21(16,14-22)19(24)25/h4-6,11,16H,2-3,7-10,12-14H2,1H3,(H,24,25)/t16-,21+/m0/s1
InChIKeyHWOGGXQLPHFRNY-HRAATJIYSA-N
XLogP2.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-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-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627714
(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-[2-(3-methoxyphenyl)cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627547
(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-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627206
(3S)-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]piperidine-3-carboxylic acid
CID 119174323
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone
CID 164637343
(3R,4R)-4-cyclopropyl-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978354
(3aS,7aS)-2-[2-(5-methoxy-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627360

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627881) is (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1cccc(C2(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)CCCC2)c1.
What is the InChIKey of (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is HWOGGXQLPHFRNY-HRAATJIYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-26-17-6-4-5-15(11-17)20(7-2-3-8-20)18(23)22-12-16-13-27-10-9-21(16,14-22)19(24)25/h4-6,11,16H,2-3,7-10,12-14H2,1H3,(H,24,25)/t16-,21+/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-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 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(3-methoxyphenyl)cyclopentanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).