tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate

C17H29F2NO3 — CID 156694633

IUPACtert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CCC(F)(F)CC2)CCC1CO
InChIInChI=1S/C17H29F2NO3/c1-16(2,3)23-15(22)20-10-13(4-5-14(20)11-21)12-6-8-17(18,19)9-7-12/h12-14,21H,4-11H2,1-3H3
InChIKeyIBZXHYSFFBGOGR-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.82
Rot. Bonds2

About tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 156694633) has the molecular formula C17H29F2NO3 and a molecular weight of 333.42 g/mol. Its IUPAC name is tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID156694633
Molecular FormulaC17H29F2NO3
Molecular Weight333.42 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CCC(F)(F)CC2)CCC1CO
InChIInChI=1S/C17H29F2NO3/c1-16(2,3)23-15(22)20-10-13(4-5-14(20)11-21)12-6-8-17(18,19)9-7-12/h12-14,21H,4-11H2,1-3H3
InChIKeyIBZXHYSFFBGOGR-UHFFFAOYSA-N
XLogP3.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate (CID 156694633) is tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C2CCC(F)(F)CC2)CCC1CO.
What is the InChIKey of tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is IBZXHYSFFBGOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F2NO3/c1-16(2,3)23-15(22)20-10-13(4-5-14(20)11-21)12-6-8-17(18,19)9-7-12/h12-14,21H,4-11H2,1-3H3.
What are the key properties of tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 333.42 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4,4-difluorocyclohexyl)-2-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156694633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).