tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate

C23H27ClFNO3 — CID 18379545

IUPACtert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H27ClFNO3/c1-15-13-17(6-7-18(15)16-5-8-20(25)19(24)14-16)23(28)9-11-26(12-10-23)21(27)29-22(2,3)4/h5-8,13-14,28H,9-12H2,1-4H3
InChIKeyDVQBDFUJNMOOQB-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.67
Rot. Bonds2

About tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 18379545) has the molecular formula C23H27ClFNO3 and a molecular weight of 419.92 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID18379545
Molecular FormulaC23H27ClFNO3
Molecular Weight419.92 g/mol
Exact Mass419.17
IUPAC Nametert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H27ClFNO3/c1-15-13-17(6-7-18(15)16-5-8-20(25)19(24)14-16)23(28)9-11-26(12-10-23)21(27)29-22(2,3)4/h5-8,13-14,28H,9-12H2,1-4H3
InChIKeyDVQBDFUJNMOOQB-UHFFFAOYSA-N
XLogP5.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-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-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate (CID 18379545) is tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate is Cc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is DVQBDFUJNMOOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO3/c1-15-13-17(6-7-18(15)16-5-8-20(25)19(24)14-16)23(28)9-11-26(12-10-23)21(27)29-22(2,3)4/h5-8,13-14,28H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 419.92 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 18379545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).