3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid

C16H22N2O3 — CID 167923652

IUPAC3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CNC(=O)N2CCC2)cc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2,14(19)20)10-12-4-6-13(7-5-12)11-17-15(21)18-8-3-9-18/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyBGWAQZDYPORSQW-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.26
Rot. Bonds5

About 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 167923652) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID167923652
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(CNC(=O)N2CCC2)cc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2,14(19)20)10-12-4-6-13(7-5-12)11-17-15(21)18-8-3-9-18/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyBGWAQZDYPORSQW-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-aminophenyl)methyl]pyrrolidine-1-carboxamide
CID 79161211
N-benzylazonane-1-carboxamide
CID 130689649
N-benzyl-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 110810660
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
N-[[4-(2-aminoethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 79161738
N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4,7-dimethyl-1,4,7-triazonane-1-carboxamide
CID 138018751
N-benzyl-4-butanoyl-1,4-diazepane-1-carboxamide
CID 110811324
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501
4-[[[4-(2-methylpropanoyl)piperazine-1-carbonyl]amino]methyl]benzoic acid
CID 122019575
2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117467737
3-(4-cyclobutylphenyl)-2,2-dimethylpropanoic acid
CID 117336660

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid (CID 167923652) is 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(CNC(=O)N2CCC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is BGWAQZDYPORSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,14(19)20)10-12-4-6-13(7-5-12)11-17-15(21)18-8-3-9-18/h4-7H,3,8-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 167923652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).