tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate

C17H24F3N3O2 — CID 91506279

IUPACtert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)22-12-5-4-8-23(10-12)14-7-6-11(21)9-13(14)17(18,19)20/h6-7,9,12H,4-5,8,10,21H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyBZPMMPHKZUFTDK-LBPRGKRZSA-N
MW359.39 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate (PubChem CID 91506279) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
PubChem CID91506279
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Nametert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)22-12-5-4-8-23(10-12)14-7-6-11(21)9-13(14)17(18,19)20/h6-7,9,12H,4-5,8,10,21H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyBZPMMPHKZUFTDK-LBPRGKRZSA-N
XLogP3.78
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382
tert-butyl N-[1-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 145278901
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
N-[1-[4-cyano-2-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 71862458
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate (CID 91506279) is tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(N)cc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
The InChIKey is BZPMMPHKZUFTDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-16(2,3)25-15(24)22-12-5-4-8-23(10-12)14-7-6-11(21)9-13(14)17(18,19)20/h6-7,9,12H,4-5,8,10,21H2,1-3H3,(H,22,24)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate has a molecular weight of 359.39 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 91506279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).