[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate

C12H13F3N4O4 — CID 90281009

IUPAC[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@]1(c2ccncc2[N+](=O)[O-])CNC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)7-3-11(6-18-4-7,23-10(16)20)8-1-2-17-5-9(8)19(21)22/h1-2,5,7,18H,3-4,6H2,(H2,16,20)/t7-,11-/m1/s1
InChIKeyYBOGFPSIPOBLQN-RDDDGLTNSA-N
MW334.25 g/mol
LogP1.45
Rot. Bonds3

About [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate

[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate (PubChem CID 90281009) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
PubChem CID90281009
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@]1(c2ccncc2[N+](=O)[O-])CNC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H13F3N4O4/c13-12(14,15)7-3-11(6-18-4-7,23-10(16)20)8-1-2-17-5-9(8)19(21)22/h1-2,5,7,18H,3-4,6H2,(H2,16,20)/t7-,11-/m1/s1
InChIKeyYBOGFPSIPOBLQN-RDDDGLTNSA-N
XLogP1.45
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
CID 68830991
(2-oxospiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-1'-yl) 2,2,2-trifluoroacetate
CID 68830993
[(3S,5R)-3-(3-amino-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90281116
[(3S,5R)-3-(2-fluoro-3-nitro-4-pyridinyl)-5-methylpiperidin-3-yl] carbamate
CID 124110292
spiro[1H-pyrido[3,4-d][1,3]oxazine-4,3'-pyrrolidine]-2-one
CID 66662073
2-Nitro-N-[1-(4-pyridyl)piperidin-4-ylmethoxycarbonyl)benzeneamine
CID 70031901
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-nitro-4-pyridinyl)piperidin-3-yl] carbamate
CID 90280957
[(3S)-3-(3-amino-4-pyridinyl)piperidin-3-yl] carbamate
CID 90281048
[(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate
CID 90281054
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-3-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate
CID 90281080
[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate
CID 90284600
[(3S)-3-(3-nitroquinolin-4-yl)piperidin-3-yl] carbamate
CID 90284616

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The IUPAC name of [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate (CID 90281009) is [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate is NC(=O)O[C@@]1(c2ccncc2[N+](=O)[O-])CNC[C@H](C(F)(F)F)C1.
What is the InChIKey of [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
The InChIKey is YBOGFPSIPOBLQN-RDDDGLTNSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c13-12(14,15)7-3-11(6-18-4-7,23-10(16)20)8-1-2-17-5-9(8)19(21)22/h1-2,5,7,18H,3-4,6H2,(H2,16,20)/t7-,11-/m1/s1.
What are the key properties of [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate?
[(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate has a molecular weight of 334.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90281009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).