2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C15H22N2O3 — CID 102889803

IUPAC2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESC=CCN(CC=C)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-8-16(9-4-2)15(20)17-10-11-6-5-7-12(11)13(17)14(18)19/h3-4,11-13H,1-2,5-10H2,(H,18,19)
InChIKeyOSSJCYFNGHCIPT-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.97
Rot. Bonds5

About 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102889803) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102889803
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESC=CCN(CC=C)C(=O)N1CC2CCCC2C1C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-8-16(9-4-2)15(20)17-10-11-6-5-7-12(11)13(17)14(18)19/h3-4,11-13H,1-2,5-10H2,(H,18,19)
InChIKeyOSSJCYFNGHCIPT-UHFFFAOYSA-N
XLogP1.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102889803) is 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is C=CCN(CC=C)C(=O)N1CC2CCCC2C1C(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is OSSJCYFNGHCIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-8-16(9-4-2)15(20)17-10-11-6-5-7-12(11)13(17)14(18)19/h3-4,11-13H,1-2,5-10H2,(H,18,19).
What are the key properties of 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102889803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).