benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate

C15H19F3N2O2 — CID 124634254

IUPACbenzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
SMILESO=C(NC[C@H]1CCNC[C@H]1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)13-9-19-7-6-12(13)8-20-14(21)22-10-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2,(H,20,21)/t12-,13-/m1/s1
InChIKeyGSKKUDWXZVWAMK-CHWSQXEVSA-N
MW316.32 g/mol
LogP2.70
Rot. Bonds4

About benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate

benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate (PubChem CID 124634254) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
PubChem CID124634254
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Namebenzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
SMILESO=C(NC[C@H]1CCNC[C@H]1C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C15H19F3N2O2/c16-15(17,18)13-9-19-7-6-12(13)8-20-14(21)22-10-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2,(H,20,21)/t12-,13-/m1/s1
InChIKeyGSKKUDWXZVWAMK-CHWSQXEVSA-N
XLogP2.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
benzyl N-[[(3R)-4,4-difluoropiperidin-3-yl]methyl]carbamate
CID 124671693
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
CID 91332106
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 97170433
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
benzyl N-(1,4-oxazepan-6-ylmethyl)carbamate
CID 130114802
benzyl N-(3-azabicyclo[4.1.0]heptan-7-yl)carbamate
CID 117045629
benzyl N-[(4-aminocyclohexyl)methyl]carbamate
CID 59845659

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate (CID 124634254) is benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate is O=C(NC[C@H]1CCNC[C@H]1C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is GSKKUDWXZVWAMK-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c16-15(17,18)13-9-19-7-6-12(13)8-20-14(21)22-10-11-4-2-1-3-5-11/h1-5,12-13,19H,6-10H2,(H,20,21)/t12-,13-/m1/s1.
What are the key properties of benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate?
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 316.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 124634254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).