4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C15H18ClFN2O4 — CID 69339806

IUPAC4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(NC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)OCCCl
InChIInChI=1S/C15H18ClFN2O4/c16-7-10-23-13(20)18-15(11-1-3-12(17)4-2-11)5-8-19(9-6-15)14(21)22/h1-4H,5-10H2,(H,18,20)(H,21,22)
InChIKeyVFMZOFZDSATYHM-UHFFFAOYSA-N
MW344.77 g/mol
LogP2.76
Rot. Bonds4

About 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 69339806) has the molecular formula C15H18ClFN2O4 and a molecular weight of 344.77 g/mol. Its IUPAC name is 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID69339806
Molecular FormulaC15H18ClFN2O4
Molecular Weight344.77 g/mol
Exact Mass344.09
IUPAC Name4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(NC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)OCCCl
InChIInChI=1S/C15H18ClFN2O4/c16-7-10-23-13(20)18-15(11-1-3-12(17)4-2-11)5-8-19(9-6-15)14(21)22/h1-4H,5-10H2,(H,18,20)(H,21,22)
InChIKeyVFMZOFZDSATYHM-UHFFFAOYSA-N
XLogP2.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-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 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 69339806) is 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid is O=C(NC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)OCCCl.
What is the InChIKey of 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is VFMZOFZDSATYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O4/c16-7-10-23-13(20)18-15(11-1-3-12(17)4-2-11)5-8-19(9-6-15)14(21)22/h1-4H,5-10H2,(H,18,20)(H,21,22).
What are the key properties of 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 344.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxycarbonylamino)-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 69339806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).