3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid

C17H18ClF3N2O5 — CID 146426001

IUPAC3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid
SMILESCCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)CN(C(=O)O)C1
InChIInChI=1S/C17H18ClF3N2O5/c1-2-28-14(25)16(9-22(10-16)15(26)27)23(13(24)7-18)8-11-3-5-12(6-4-11)17(19,20)21/h3-6H,2,7-10H2,1H3,(H,26,27)
InChIKeyNLXYWSPTYZGALS-UHFFFAOYSA-N
MW422.79 g/mol
LogP2.57
Rot. Bonds6

About 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid

3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid (PubChem CID 146426001) has the molecular formula C17H18ClF3N2O5 and a molecular weight of 422.79 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid
PubChem CID146426001
Molecular FormulaC17H18ClF3N2O5
Molecular Weight422.79 g/mol
Exact Mass422.09
IUPAC Name3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid
SMILESCCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)CN(C(=O)O)C1
InChIInChI=1S/C17H18ClF3N2O5/c1-2-28-14(25)16(9-22(10-16)15(26)27)23(13(24)7-18)8-11-3-5-12(6-4-11)17(19,20)21/h3-6H,2,7-10H2,1H3,(H,26,27)
InChIKeyNLXYWSPTYZGALS-UHFFFAOYSA-N
XLogP2.57
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic 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 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid?
The IUPAC name of 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid (CID 146426001) is 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid?
The canonical SMILES for 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid is CCOC(=O)C1(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)CN(C(=O)O)C1.
What is the InChIKey of 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid?
The InChIKey is NLXYWSPTYZGALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O5/c1-2-28-14(25)16(9-22(10-16)15(26)27)23(13(24)7-18)8-11-3-5-12(6-4-11)17(19,20)21/h3-6H,2,7-10H2,1H3,(H,26,27).
What are the key properties of 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid?
3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid has a molecular weight of 422.79 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-ethoxycarbonylazetidine-1-carboxylic acid is sourced from PubChem (CID 146426001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).