2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid

C14H25F2NO3 — CID 90418938

IUPAC2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCC(F)(F)CCC1(O)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C14H25F2NO3/c1-12(2,3)10-9-14(20,6-5-13(4,15)16)7-8-17(10)11(18)19/h10,20H,5-9H2,1-4H3,(H,18,19)
InChIKeyINZGRFPSXZQUIG-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.34
Rot. Bonds3

About 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid

2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 90418938) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid
PubChem CID90418938
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Name2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCC(F)(F)CCC1(O)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C14H25F2NO3/c1-12(2,3)10-9-14(20,6-5-13(4,15)16)7-8-17(10)11(18)19/h10,20H,5-9H2,1-4H3,(H,18,19)
InChIKeyINZGRFPSXZQUIG-UHFFFAOYSA-N
XLogP3.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-hydroxy-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)piperidine-1-carboxylate
CID 164668172
2-Tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 66790774
(2R,3S,4R)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 68671573
2-Tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid
CID 90177610
4-Acetyloxy-2-tert-butyl-4-(3,3-difluorobutyl)piperidine-1-carboxylic acid
CID 90418908
Tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylate
CID 90418937
2-Tert-butyl-4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid
CID 90418993
(3R,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167708
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
(3S,4R)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167827
(3R)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118437973
(3S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118437975

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid (CID 90418938) is 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid is CC(F)(F)CCC1(O)CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is INZGRFPSXZQUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-12(2,3)10-9-14(20,6-5-13(4,15)16)7-8-17(10)11(18)19/h10,20H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid?
2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 90418938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).