tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate

C12H21F2NO3 — CID 86695049

IUPACtert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCO)C(F)(F)C1
InChIInChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15-6-4-9(5-7-16)12(13,14)8-15/h9,16H,4-8H2,1-3H3
InChIKeyPFTPEHUAFYFBHE-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.26
Rot. Bonds2

About tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 86695049) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID86695049
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Nametert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCO)C(F)(F)C1
InChIInChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15-6-4-9(5-7-16)12(13,14)8-15/h9,16H,4-8H2,1-3H3
InChIKeyPFTPEHUAFYFBHE-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131987268
tert-butyl 4-(2-hydroxyethyl)-3,3-dimethylpyrrolidine-1-carboxylate
CID 155820839
tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
CID 147214057
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate (CID 86695049) is tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCO)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is PFTPEHUAFYFBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-11(2,3)18-10(17)15-6-4-9(5-7-16)12(13,14)8-15/h9,16H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 265.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 86695049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).