3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid

C16H19N3O2 — CID 66931669

IUPAC3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc2nc(C3(N)CCCC3)[nH]c2c1)C(=O)O
InChIInChI=1S/C16H19N3O2/c1-10(14(20)21)8-11-4-5-12-13(9-11)19-15(18-12)16(17)6-2-3-7-16/h4-5,8-9H,2-3,6-7,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyGCHLDSUVPFGHNO-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.78
Rot. Bonds3

About 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid

3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid (PubChem CID 66931669) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid
PubChem CID66931669
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc2nc(C3(N)CCCC3)[nH]c2c1)C(=O)O
InChIInChI=1S/C16H19N3O2/c1-10(14(20)21)8-11-4-5-12-13(9-11)19-15(18-12)16(17)6-2-3-7-16/h4-5,8-9H,2-3,6-7,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyGCHLDSUVPFGHNO-UHFFFAOYSA-N
XLogP2.78
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid (CID 66931669) is 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid is CC(=Cc1ccc2nc(C3(N)CCCC3)[nH]c2c1)C(=O)O.
What is the InChIKey of 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is GCHLDSUVPFGHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10(14(20)21)8-11-4-5-12-13(9-11)19-15(18-12)16(17)6-2-3-7-16/h4-5,8-9H,2-3,6-7,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid?
3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminocyclopentyl)-3H-benzimidazol-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 66931669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).