tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate

C18H25ClFNO3 — CID 134477153

IUPACtert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCO)(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H25ClFNO3/c1-17(2,3)24-16(23)21-9-6-18(7-10-21,8-11-22)13-4-5-14(19)15(20)12-13/h4-5,12,22H,6-11H2,1-3H3
InChIKeyZXQCHHAKXZQXMO-UHFFFAOYSA-N
MW357.85 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate

tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 134477153) has the molecular formula C18H25ClFNO3 and a molecular weight of 357.85 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID134477153
Molecular FormulaC18H25ClFNO3
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Nametert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCO)(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C18H25ClFNO3/c1-17(2,3)24-16(23)21-9-6-18(7-10-21,8-11-22)13-4-5-14(19)15(20)12-13/h4-5,12,22H,6-11H2,1-3H3
InChIKeyZXQCHHAKXZQXMO-UHFFFAOYSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate 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 tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate (CID 134477153) is tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCO)(c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is ZXQCHHAKXZQXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3/c1-17(2,3)24-16(23)21-9-6-18(7-10-21,8-11-22)13-4-5-14(19)15(20)12-13/h4-5,12,22H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate?
tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 357.85 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-fluorophenyl)-4-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 134477153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).