2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid

C15H17N3O3 — CID 64616094

IUPAC2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESN#CCN(C(=O)CN1CC(CC(=O)O)C1)c1ccccc1
InChIInChI=1S/C15H17N3O3/c16-6-7-18(13-4-2-1-3-5-13)14(19)11-17-9-12(10-17)8-15(20)21/h1-5,12H,7-11H2,(H,20,21)
InChIKeySPKRBYAYEAHDKW-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.95
Rot. Bonds6

About 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid

2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid (PubChem CID 64616094) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid
PubChem CID64616094
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid
SMILESN#CCN(C(=O)CN1CC(CC(=O)O)C1)c1ccccc1
InChIInChI=1S/C15H17N3O3/c16-6-7-18(13-4-2-1-3-5-13)14(19)11-17-9-12(10-17)8-15(20)21/h1-5,12H,7-11H2,(H,20,21)
InChIKeySPKRBYAYEAHDKW-UHFFFAOYSA-N
XLogP0.95
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid (CID 64616094) is 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid is N#CCN(C(=O)CN1CC(CC(=O)O)C1)c1ccccc1.
What is the InChIKey of 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid?
The InChIKey is SPKRBYAYEAHDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-6-7-18(13-4-2-1-3-5-13)14(19)11-17-9-12(10-17)8-15(20)21/h1-5,12H,7-11H2,(H,20,21).
What are the key properties of 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid?
2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64616094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).