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

C18H25ClFNO3 — CID 70916234

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

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

tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 70916234) has the molecular formula C18H25ClFNO3 and a molecular weight of 357.85 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate
PubChem CID70916234
Molecular FormulaC18H25ClFNO3
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Nametert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CO)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H25ClFNO3/c1-18(2,3)24-17(23)21-8-6-12(7-9-21)14(11-22)13-4-5-16(20)15(19)10-13/h4-5,10,12,14,22H,6-9,11H2,1-3H3
InChIKeySJLLPDDMVXFZLN-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 10018204
Tert-butyl 4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 19084679
Ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 90117
tert-butyl (3R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 85470656
Tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882808
tert-Butyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 10968883
1,1-Dimethylethyl 4-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-piperidinecarboxylate
CID 11174716
Tert-butyl 4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 22643987
Tert-butyl 3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 23080145
4-(3-Chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149886
4-(3-Chloro-2-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149904
4-(3-Chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149924

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate (CID 70916234) is tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CO)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is SJLLPDDMVXFZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3/c1-18(2,3)24-17(23)21-8-6-12(7-9-21)14(11-22)13-4-5-16(20)15(19)10-13/h4-5,10,12,14,22H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 357.85 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70916234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).