tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate

C11H17F3N2O4 — CID 97357616

IUPACtert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(F)(F)F)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C11H17F3N2O4/c1-10(2,3)20-9(17)15-5-4-7(11(12,13)14)8(6-15)16(18)19/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyBPSJGQQZMDCNDH-YUMQZZPRSA-N
MW298.26 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 97357616) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID97357616
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Nametert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(F)(F)F)[C@@H]([N+](=O)[O-])C1
InChIInChI=1S/C11H17F3N2O4/c1-10(2,3)20-9(17)15-5-4-7(11(12,13)14)8(6-15)16(18)19/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyBPSJGQQZMDCNDH-YUMQZZPRSA-N
XLogP2.45
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

tert-butyl 4-methyl-3-nitropiperidine-1-carboxylate
CID 130156596
tert-butyl (3S)-3-nitropyrrolidine-1-carboxylate
CID 86330645
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 84812421
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate (CID 97357616) is tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(F)(F)F)[C@@H]([N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is BPSJGQQZMDCNDH-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-10(2,3)20-9(17)15-5-4-7(11(12,13)14)8(6-15)16(18)19/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 97357616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).