tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate

C14H25F2NO3 — CID 90418937

IUPACtert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(F)(F)CCC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25F2NO3/c1-12(2,3)20-11(18)17-9-7-14(19,8-10-17)6-5-13(4,15)16/h19H,5-10H2,1-4H3
InChIKeyIWIUXJFTWWPEJK-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 90418937) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID90418937
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Nametert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate
SMILESCC(F)(F)CCC1(O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25F2NO3/c1-12(2,3)20-11(18)17-9-7-14(19,8-10-17)6-5-13(4,15)16/h19H,5-10H2,1-4H3
InChIKeyIWIUXJFTWWPEJK-UHFFFAOYSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate (CID 90418937) is tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate is CC(F)(F)CCC1(O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is IWIUXJFTWWPEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-12(2,3)20-11(18)17-9-7-14(19,8-10-17)6-5-13(4,15)16/h19H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 90418937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).