2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid

C15H17N3O3 — CID 116683256

IUPAC2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Nc2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H17N3O3/c1-10(14(19)20)12-8-18(9-12)15(21)17-13-4-2-11(3-5-13)6-7-16/h2-5,10,12H,6,8-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyMABSXNIVSFKYOX-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.94
Rot. Bonds4

About 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid

2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid (PubChem CID 116683256) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid
PubChem CID116683256
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Nc2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H17N3O3/c1-10(14(19)20)12-8-18(9-12)15(21)17-13-4-2-11(3-5-13)6-7-16/h2-5,10,12H,6,8-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyMABSXNIVSFKYOX-UHFFFAOYSA-N
XLogP1.94
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
N-[4-(cyanomethyl)phenyl]-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
CID 92757626
2-[1-[(3,4-dimethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682807
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
CID 116681804
2-[1-[(6-ethoxy-3-pyridinyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683489
(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000510
2-[1-[(4-ethylphenyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 106900508
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid
CID 62302370
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
2-[1-[(2-ethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682828
N-[4-(cyanomethyl)phenyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410718

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid (CID 116683256) is 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)Nc2ccc(CC#N)cc2)C1.
What is the InChIKey of 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid?
The InChIKey is MABSXNIVSFKYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(14(19)20)12-8-18(9-12)15(21)17-13-4-2-11(3-5-13)6-7-16/h2-5,10,12H,6,8-9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid?
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).