3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid

C14H16N2O3 — CID 116871956

IUPAC3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
SMILESCc1nc2ccc(C3(CCC(=O)O)COC3)cc2[nH]1
InChIInChI=1S/C14H16N2O3/c1-9-15-11-3-2-10(6-12(11)16-9)14(7-19-8-14)5-4-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyDDRYYTLDJUWBHZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.00
Rot. Bonds4

About 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid

3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid (PubChem CID 116871956) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
PubChem CID116871956
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
SMILESCc1nc2ccc(C3(CCC(=O)O)COC3)cc2[nH]1
InChIInChI=1S/C14H16N2O3/c1-9-15-11-3-2-10(6-12(11)16-9)14(7-19-8-14)5-4-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyDDRYYTLDJUWBHZ-UHFFFAOYSA-N
XLogP2.00
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanenitrile
CID 116873399
4-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]butan-2-amine
CID 116870353
1-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propan-2-amine
CID 116869870
2-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
CID 116872080
3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871960
3-[(2-methyl-3H-benzimidazol-5-yl)sulfanyl]propanoic acid
CID 116852883
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
2-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propan-2-amine
CID 116869495
3-(hydroxymethyl)-N-(2-methyl-3H-benzimidazol-5-yl)oxetane-3-carboxamide
CID 115185226
3-[(2-methyl-3H-benzimidazol-5-yl)amino]propanoic acid
CID 82493805
N-methyl-2-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propan-2-amine
CID 116872295
4-[(2-methyl-3H-benzimidazol-5-yl)oxy]butanoic acid
CID 84816240

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid?
The IUPAC name of 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid (CID 116871956) is 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid is Cc1nc2ccc(C3(CCC(=O)O)COC3)cc2[nH]1.
What is the InChIKey of 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid?
The InChIKey is DDRYYTLDJUWBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9-15-11-3-2-10(6-12(11)16-9)14(7-19-8-14)5-4-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid?
3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid is sourced from PubChem (CID 116871956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).