tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate

C18H24F3NO2 — CID 163385674

IUPACtert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
SMILESC[C@@H](c1cc(F)cc(F)c1)C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24F3NO2/c1-12(13-9-14(19)11-15(20)10-13)18(21)5-7-22(8-6-18)16(23)24-17(2,3)4/h9-12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyRTDZVTVNOFEXJW-LBPRGKRZSA-N
MW343.39 g/mol
LogP4.81
Rot. Bonds2

About tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 163385674) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
PubChem CID163385674
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Nametert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate
SMILESC[C@@H](c1cc(F)cc(F)c1)C1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24F3NO2/c1-12(13-9-14(19)11-15(20)10-13)18(21)5-7-22(8-6-18)16(23)24-17(2,3)4/h9-12H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyRTDZVTVNOFEXJW-LBPRGKRZSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-cyano-4-(3,5-difluorophenyl)piperidine-1-carboxylate
CID 156587453
tert-butyl 3-(3,5-difluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 67403681
4-[(3,5-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074210
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 130404438
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-[(4-fluorophenyl)-hydroxymethyl]-4-isocyanopiperidine-1-carboxylate
CID 59367875
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(5-fluoro-2-phenylsulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68683892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate (CID 163385674) is tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate is C[C@@H](c1cc(F)cc(F)c1)C1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is RTDZVTVNOFEXJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-12(13-9-14(19)11-15(20)10-13)18(21)5-7-22(8-6-18)16(23)24-17(2,3)4/h9-12H,5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 163385674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).