tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate

C19H27F2NO3 — CID 114059616

IUPACtert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(CC(O)c2cccc(F)c2F)C1
InChIInChI=1S/C19H27F2NO3/c1-12-8-9-22(18(24)25-19(2,3)4)13(10-12)11-16(23)14-6-5-7-15(20)17(14)21/h5-7,12-13,16,23H,8-11H2,1-4H3
InChIKeyLTXJAMPEOYABKU-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate

tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate (PubChem CID 114059616) has the molecular formula C19H27F2NO3 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate
PubChem CID114059616
Molecular FormulaC19H27F2NO3
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Nametert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(CC(O)c2cccc(F)c2F)C1
InChIInChI=1S/C19H27F2NO3/c1-12-8-9-22(18(24)25-19(2,3)4)13(10-12)11-16(23)14-6-5-7-15(20)17(14)21/h5-7,12-13,16,23H,8-11H2,1-4H3
InChIKeyLTXJAMPEOYABKU-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl 2-[2-(3-fluorophenyl)-2-hydroxyethyl]azocane-1-carboxylate
CID 114239643
tert-butyl (2S)-3-(2,3-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 90691469
tert-butyl (2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]pyrrolidine-1-carboxylate
CID 97071886
tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
CID 104892466
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
CID 114058413
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
tert-butyl (4S)-4-methyl-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 172506899
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate (CID 114059616) is tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)C(CC(O)c2cccc(F)c2F)C1.
What is the InChIKey of tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is LTXJAMPEOYABKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2NO3/c1-12-8-9-22(18(24)25-19(2,3)4)13(10-12)11-16(23)14-6-5-7-15(20)17(14)21/h5-7,12-13,16,23H,8-11H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2,3-difluorophenyl)-2-hydroxyethyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 114059616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).