tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate

C17H25FN2O2 — CID 176681990

IUPACtert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate
SMILESCc1ccc(F)c([C@@H]2C[C@H](NC(=O)OC(C)(C)C)CCN2)c1
InChIInChI=1S/C17H25FN2O2/c1-11-5-6-14(18)13(9-11)15-10-12(7-8-19-15)20-16(21)22-17(2,3)4/h5-6,9,12,15,19H,7-8,10H2,1-4H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyNQZAITDFPRHSFZ-DOMZBBRYSA-N
MW308.40 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate

tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate (PubChem CID 176681990) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate
PubChem CID176681990
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate
SMILESCc1ccc(F)c([C@@H]2C[C@H](NC(=O)OC(C)(C)C)CCN2)c1
InChIInChI=1S/C17H25FN2O2/c1-11-5-6-14(18)13(9-11)15-10-12(7-8-19-15)20-16(21)22-17(2,3)4/h5-6,9,12,15,19H,7-8,10H2,1-4H3,(H,20,21)/t12-,15+/m1/s1
InChIKeyNQZAITDFPRHSFZ-DOMZBBRYSA-N
XLogP3.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 68534539
tert-butyl N-[2-(3,4-dimethylphenyl)piperidin-4-yl]carbamate
CID 165457170
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 66691976
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
(2R)-2-(2-fluoro-5-methylphenyl)azetidine;hydrochloride
CID 171197239
tert-butyl N-[(2S,4R)-2-(2,5-difluorophenyl)piperidin-4-yl]-N-methylcarbamate
CID 176681562
tert-butyl N-[2-(2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 84811886
tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
tert-butyl N-[3-(3-methylanilino)cyclopentyl]carbamate
CID 79461940
tert-butyl N-[(1S,4S)-4-hydroxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 146389218
butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 69217621
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate (CID 176681990) is tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate is Cc1ccc(F)c([C@@H]2C[C@H](NC(=O)OC(C)(C)C)CCN2)c1.
What is the InChIKey of tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate?
The InChIKey is NQZAITDFPRHSFZ-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-11-5-6-14(18)13(9-11)15-10-12(7-8-19-15)20-16(21)22-17(2,3)4/h5-6,9,12,15,19H,7-8,10H2,1-4H3,(H,20,21)/t12-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate?
tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate has a molecular weight of 308.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176681990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).