3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid

C11H20N2O3 — CID 170906159

IUPAC3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid
SMILESCOC1CCC2NC(CCC(=O)O)NC2C1
InChIInChI=1S/C11H20N2O3/c1-16-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15/h7-10,12-13H,2-6H2,1H3,(H,14,15)
InChIKeyIAUCZHDGVAHXBK-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.31
Rot. Bonds4

About 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid

3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 170906159) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid
PubChem CID170906159
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid
SMILESCOC1CCC2NC(CCC(=O)O)NC2C1
InChIInChI=1S/C11H20N2O3/c1-16-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15/h7-10,12-13H,2-6H2,1H3,(H,14,15)
InChIKeyIAUCZHDGVAHXBK-UHFFFAOYSA-N
XLogP0.31
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid (CID 170906159) is 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid is COC1CCC2NC(CCC(=O)O)NC2C1.
What is the InChIKey of 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is IAUCZHDGVAHXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-16-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15/h7-10,12-13H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid?
3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 170906159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).