2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid

C19H32N4O3 — CID 67215092

IUPAC2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid
SMILESCCC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCCN1C(=O)O
InChIInChI=1S/C19H32N4O3/c1-2-19(10-5-11-22(19)18(25)26)21-12-8-14(9-13-21)23-16-7-4-3-6-15(16)20-17(23)24/h14-16H,2-13H2,1H3,(H,20,24)(H,25,26)/t15-,16-,19?/m0/s1
InChIKeyQZXOVFHJJOTKCT-NRAVZPKASA-N
MW364.49 g/mol
LogP2.67
Rot. Bonds3

About 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid

2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid (PubChem CID 67215092) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid
PubChem CID67215092
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid
SMILESCCC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCCN1C(=O)O
InChIInChI=1S/C19H32N4O3/c1-2-19(10-5-11-22(19)18(25)26)21-12-8-14(9-13-21)23-16-7-4-3-6-15(16)20-17(23)24/h14-16H,2-13H2,1H3,(H,20,24)(H,25,26)/t15-,16-,19?/m0/s1
InChIKeyQZXOVFHJJOTKCT-NRAVZPKASA-N
XLogP2.67
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid (CID 67215092) is 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid is CCC1(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CCCN1C(=O)O.
What is the InChIKey of 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid?
The InChIKey is QZXOVFHJJOTKCT-NRAVZPKASA-N. The full InChI is InChI=1S/C19H32N4O3/c1-2-19(10-5-11-22(19)18(25)26)21-12-8-14(9-13-21)23-16-7-4-3-6-15(16)20-17(23)24/h14-16H,2-13H2,1H3,(H,20,24)(H,25,26)/t15-,16-,19?/m0/s1.
What are the key properties of 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid?
2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid has a molecular weight of 364.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-2-ethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67215092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).