(2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid

C10H15ClN2O4 — CID 150176701

IUPAC(2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)C1CN(C(=O)CCl)C1
InChIInChI=1S/C10H15ClN2O4/c1-6(10(16)17)12(2)9(15)7-4-13(5-7)8(14)3-11/h6-7H,3-5H2,1-2H3,(H,16,17)/t6-/m0/s1
InChIKeyFKOLMGKZZPIZKU-LURJTMIESA-N
MW262.69 g/mol
LogP-0.38
Rot. Bonds4

About (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid

(2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid (PubChem CID 150176701) has the molecular formula C10H15ClN2O4 and a molecular weight of 262.69 g/mol. Its IUPAC name is (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid
PubChem CID150176701
Molecular FormulaC10H15ClN2O4
Molecular Weight262.69 g/mol
Exact Mass262.07
IUPAC Name(2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)C1CN(C(=O)CCl)C1
InChIInChI=1S/C10H15ClN2O4/c1-6(10(16)17)12(2)9(15)7-4-13(5-7)8(14)3-11/h6-7H,3-5H2,1-2H3,(H,16,17)/t6-/m0/s1
InChIKeyFKOLMGKZZPIZKU-LURJTMIESA-N
XLogP-0.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid (CID 150176701) is (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)C1CN(C(=O)CCl)C1.
What is the InChIKey of (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is FKOLMGKZZPIZKU-LURJTMIESA-N. The full InChI is InChI=1S/C10H15ClN2O4/c1-6(10(16)17)12(2)9(15)7-4-13(5-7)8(14)3-11/h6-7H,3-5H2,1-2H3,(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid?
(2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 262.69 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-chloroacetyl)azetidine-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 150176701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).