(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid

C15H17N3O2 — CID 21105267

IUPAC(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(C2(N)CCC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C15H17N3O2/c1-18-12-5-3-10(4-6-13(19)20)9-11(12)17-14(18)15(16)7-2-8-15/h3-6,9H,2,7-8,16H2,1H3,(H,19,20)/b6-4+
InChIKeyJEWLEKSKTYMZHY-GQCTYLIASA-N
MW271.32 g/mol
LogP2.01
Rot. Bonds3

About (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid

(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid (PubChem CID 21105267) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid
PubChem CID21105267
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid
SMILESCn1c(C2(N)CCC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C15H17N3O2/c1-18-12-5-3-10(4-6-13(19)20)9-11(12)17-14(18)15(16)7-2-8-15/h3-6,9H,2,7-8,16H2,1H3,(H,19,20)/b6-4+
InChIKeyJEWLEKSKTYMZHY-GQCTYLIASA-N
XLogP2.01
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid (CID 21105267) is (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid is Cn1c(C2(N)CCC2)nc2cc(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is JEWLEKSKTYMZHY-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17N3O2/c1-18-12-5-3-10(4-6-13(19)20)9-11(12)17-14(18)15(16)7-2-8-15/h3-6,9H,2,7-8,16H2,1H3,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 21105267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).