tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate

C18H25ClFNO3 — CID 69053303

IUPACtert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(F)cc2CCO)CC1
InChIInChI=1S/C18H25ClFNO3/c1-18(2,3)24-17(23)21-7-4-12(5-8-21)14-11-15(19)16(20)10-13(14)6-9-22/h10-12,22H,4-9H2,1-3H3
InChIKeyGXHGPRIBHHPBHL-UHFFFAOYSA-N
MW357.85 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate (PubChem CID 69053303) has the molecular formula C18H25ClFNO3 and a molecular weight of 357.85 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
PubChem CID69053303
Molecular FormulaC18H25ClFNO3
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Nametert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(F)cc2CCO)CC1
InChIInChI=1S/C18H25ClFNO3/c1-18(2,3)24-17(23)21-7-4-12(5-8-21)14-11-15(19)16(20)10-13(14)6-9-22/h10-12,22H,4-9H2,1-3H3
InChIKeyGXHGPRIBHHPBHL-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate (CID 69053303) is tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)c(F)cc2CCO)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is GXHGPRIBHHPBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFNO3/c1-18(2,3)24-17(23)21-7-4-12(5-8-21)14-11-15(19)16(20)10-13(14)6-9-22/h10-12,22H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]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-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 69053303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).