methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate

C12H15N3O3 — CID 54927374

IUPACmethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate
SMILESCOC(=O)CCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H15N3O3/c1-18-11(16)5-3-8(13)7-2-4-9-10(6-7)15-12(17)14-9/h2,4,6,8H,3,5,13H2,1H3,(H2,14,15,17)
InChIKeyUKMXRZGQZUPNHT-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.81
Rot. Bonds4

About methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate

methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate (PubChem CID 54927374) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate
PubChem CID54927374
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate
SMILESCOC(=O)CCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H15N3O3/c1-18-11(16)5-3-8(13)7-2-4-9-10(6-7)15-12(17)14-9/h2,4,6,8H,3,5,13H2,1H3,(H2,14,15,17)
InChIKeyUKMXRZGQZUPNHT-UHFFFAOYSA-N
XLogP0.81
TPSA100.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate 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 methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate?
The IUPAC name of methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate (CID 54927374) is methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate?
The canonical SMILES for methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate is COC(=O)CCC(N)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate?
The InChIKey is UKMXRZGQZUPNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-18-11(16)5-3-8(13)7-2-4-9-10(6-7)15-12(17)14-9/h2,4,6,8H,3,5,13H2,1H3,(H2,14,15,17).
What are the key properties of methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate?
methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate has a molecular weight of 249.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoate is sourced from PubChem (CID 54927374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).