1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid

C13H19NO3 — CID 115561076

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CC3CCCC3C2)CCC1
InChIInChI=1S/C13H19NO3/c15-11(13(12(16)17)5-2-6-13)14-7-9-3-1-4-10(9)8-14/h9-10H,1-8H2,(H,16,17)
InChIKeyPCGULXINAZWWHP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.50
Rot. Bonds2

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 115561076) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID115561076
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CC3CCCC3C2)CCC1
InChIInChI=1S/C13H19NO3/c15-11(13(12(16)17)5-2-6-13)14-7-9-3-1-4-10(9)8-14/h9-10H,1-8H2,(H,16,17)
InChIKeyPCGULXINAZWWHP-UHFFFAOYSA-N
XLogP1.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopropane-1-carbothioamide
CID 115559910
1-(4-aminopiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 62097142
1-(piperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 62096399
1-(3-carbamoylpiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 55035164
1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 113335992
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylcyclobutane-1-carbothioamide
CID 115559916
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cycloheptane-1-carbonitrile
CID 115559859
(Z)-4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobut-2-enoic acid
CID 131247464
1-(4-methylpiperazine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 62097632
1-(4-propylpiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 55050179
CID 69418768
CID 69418768

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid (CID 115561076) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)N2CC3CCCC3C2)CCC1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is PCGULXINAZWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-11(13(12(16)17)5-2-6-13)14-7-9-3-1-4-10(9)8-14/h9-10H,1-8H2,(H,16,17).
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115561076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).