3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C17H20FN3O4 — CID 120700175

IUPAC3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(F)cc3[nH]cnc23)(C(=O)O)C1(C)C
InChIInChI=1S/C17H20FN3O4/c1-4-25-12-7-17(15(23)24,16(12,2)3)21-14(22)10-5-9(18)6-11-13(10)20-8-19-11/h5-6,8,12H,4,7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyBOPSWSNNLJDOLY-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.09
Rot. Bonds5

About 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700175) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700175
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(F)cc3[nH]cnc23)(C(=O)O)C1(C)C
InChIInChI=1S/C17H20FN3O4/c1-4-25-12-7-17(15(23)24,16(12,2)3)21-14(22)10-5-9(18)6-11-13(10)20-8-19-11/h5-6,8,12H,4,7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyBOPSWSNNLJDOLY-UHFFFAOYSA-N
XLogP2.09
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700175) is 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc(F)cc3[nH]cnc23)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is BOPSWSNNLJDOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-4-25-12-7-17(15(23)24,16(12,2)3)21-14(22)10-5-9(18)6-11-13(10)20-8-19-11/h5-6,8,12H,4,7H2,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).