tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate

C12H21F3N2O2 — CID 84812421

IUPACtert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)C(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-5-4-9(16)8(7-17)6-12(13,14)15/h8-9H,4-7,16H2,1-3H3
InChIKeyWLKFZRZKOLQXQA-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate

tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate (PubChem CID 84812421) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate
PubChem CID84812421
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)C(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-5-4-9(16)8(7-17)6-12(13,14)15/h8-9H,4-7,16H2,1-3H3
InChIKeyWLKFZRZKOLQXQA-UHFFFAOYSA-N
XLogP2.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl (3S,4R)-4-amino-3-(2-methylpropyl)piperidine-1-carboxylate
CID 123134891
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 84815796
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
tert-butyl (3R,4S)-4-amino-3-ethoxypiperidine-1-carboxylate
CID 86648467
tert-butyl 3-amino-4-ethoxypiperidine-1-carboxylate
CID 75355534
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl (3R,4S)-4-amino-3-(dimethylamino)piperidine-1-carboxylate
CID 86648776
tert-butyl (3R,4R)-3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 76844460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate (CID 84812421) is tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)C(CC(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate?
The InChIKey is WLKFZRZKOLQXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-5-4-9(16)8(7-17)6-12(13,14)15/h8-9H,4-7,16H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate?
tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate is sourced from PubChem (CID 84812421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).