2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid

C14H18N2O3 — CID 80554661

IUPAC2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)C2CNC2)cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,13(18)19)10-3-5-11(6-4-10)16-12(17)9-7-15-8-9/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySQLIATOPQLQDED-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.21
Rot. Bonds4

About 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid

2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid (PubChem CID 80554661) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid
PubChem CID80554661
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)C2CNC2)cc1
InChIInChI=1S/C14H18N2O3/c1-14(2,13(18)19)10-3-5-11(6-4-10)16-12(17)9-7-15-8-9/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySQLIATOPQLQDED-UHFFFAOYSA-N
XLogP1.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547
2-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]-2-methylpropanoic acid
CID 80549745
2-methyl-2-[4-(morpholine-2-carbonylamino)phenyl]propanoic acid
CID 80549799
2-methyl-2-[4-[(3-methylpyrrolidine-2-carbonyl)amino]phenyl]propanoic acid
CID 102779763
2-methyl-2-[4-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119254310
2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid
CID 80549468
2-methyl-2-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]propanoic acid
CID 119253907
2-[4-[(2-cyclopropylacetyl)amino]phenyl]-2-methylpropanoic acid
CID 80554847
2-methyl-2-[4-(prop-2-ynylcarbamoylamino)phenyl]propanoic acid
CID 80555782
N-[4-(2-hydroxypropan-2-yl)phenyl]cyclopropanecarboxamide
CID 167978229
2-methyl-2-[4-[(1-propanoylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 119254003
2-methyl-2-[4-(2,3,3-trimethylbutanoylamino)phenyl]propanoic acid
CID 120688065

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid (CID 80554661) is 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)C2CNC2)cc1.
What is the InChIKey of 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is SQLIATOPQLQDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,13(18)19)10-3-5-11(6-4-10)16-12(17)9-7-15-8-9/h3-6,9,15H,7-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid?
2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azetidine-3-carbonylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 80554661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).