(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H28N2O4 — CID 72860530

IUPAC(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCC1)N1C[C@@H]2CN(C3CCOCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H28N2O4/c21-16(13-3-1-2-4-13)20-10-14-9-19(15-5-7-24-8-6-15)11-18(14,12-20)17(22)23/h13-15H,1-12H2,(H,22,23)/t14-,18-/m0/s1
InChIKeyRGQVAZJJKVMJRG-KSSFIOAISA-N
MW336.43 g/mol
LogP1.20
Rot. Bonds3

About (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72860530) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72860530
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCC1)N1C[C@@H]2CN(C3CCOCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H28N2O4/c21-16(13-3-1-2-4-13)20-10-14-9-19(15-5-7-24-8-6-15)11-18(14,12-20)17(22)23/h13-15H,1-12H2,(H,22,23)/t14-,18-/m0/s1
InChIKeyRGQVAZJJKVMJRG-KSSFIOAISA-N
XLogP1.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-5-(4-chlorobenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72923826
(3aR,6aR)-5-(1-methylpyrazole-3-carbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72892729
(3aR,6aR)-5-(2,5-difluorobenzoyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72858768
(3aR,6aR)-2-(oxan-4-yl)-5-(2-pyridin-3-ylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896725
(3aS,6aR)-2-(cycloheptanecarbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683762
(3aS,6aR)-2-(oxane-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683031
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691
(3aS,6aS)-2-cyclopentyl-5-(5-methyl-1H-imidazole-2-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50968427
(3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133128099
(3aR,6aR)-2-(carboxymethyl)-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974690
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867181
(3aR,6aR)-2-cyclopentyl-5-(2,3,4-trifluorobenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133112554

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72860530) is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(C1CCCC1)N1C[C@@H]2CN(C3CCOCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RGQVAZJJKVMJRG-KSSFIOAISA-N. The full InChI is InChI=1S/C18H28N2O4/c21-16(13-3-1-2-4-13)20-10-14-9-19(15-5-7-24-8-6-15)11-18(14,12-20)17(22)23/h13-15H,1-12H2,(H,22,23)/t14-,18-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72860530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).