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

C21H26N2O5 — CID 120628261

IUPAC(3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC1(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)CCCN1C(=O)c1ccccc1
InChIInChI=1S/C21H26N2O5/c1-20(8-5-10-23(20)17(24)15-6-3-2-4-7-15)18(25)22-12-16-13-28-11-9-21(16,14-22)19(26)27/h2-4,6-7,16H,5,8-14H2,1H3,(H,26,27)/t16-,20?,21+/m0/s1
InChIKeyLPNXKMQSMATIPE-RBEDQOGGSA-N
MW386.45 g/mol
LogP1.63
Rot. Bonds3

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

(3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628261) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628261
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC1(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)CCCN1C(=O)c1ccccc1
InChIInChI=1S/C21H26N2O5/c1-20(8-5-10-23(20)17(24)15-6-3-2-4-7-15)18(25)22-12-16-13-28-11-9-21(16,14-22)19(26)27/h2-4,6-7,16H,5,8-14H2,1H3,(H,26,27)/t16-,20?,21+/m0/s1
InChIKeyLPNXKMQSMATIPE-RBEDQOGGSA-N
XLogP1.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-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-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
[2-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-methylpyrrolidin-1-yl]-phenylmethanone
CID 119412358
(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627824
(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-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(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-acetyl-1-methylpyrrole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627139
(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-(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-(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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628261) is (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC1(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)CCCN1C(=O)c1ccccc1.
What is the InChIKey of (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is LPNXKMQSMATIPE-RBEDQOGGSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-20(8-5-10-23(20)17(24)15-6-3-2-4-7-15)18(25)22-12-16-13-28-11-9-21(16,14-22)19(26)27/h2-4,6-7,16H,5,8-14H2,1H3,(H,26,27)/t16-,20?,21+/m0/s1.
What are the key properties of (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(1-benzoyl-2-methylpyrrolidine-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).