methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate

C12H21F3N2O2 — CID 83992232

IUPACmethyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
SMILESCOC(=O)N1CC(NCC(F)(F)F)CC(C(C)C)C1
InChIInChI=1S/C12H21F3N2O2/c1-8(2)9-4-10(16-7-12(13,14)15)6-17(5-9)11(18)19-3/h8-10,16H,4-7H2,1-3H3
InChIKeySYLJTPPBXLHKFE-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.25
Rot. Bonds3

About methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate

methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate (PubChem CID 83992232) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
PubChem CID83992232
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Namemethyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate
SMILESCOC(=O)N1CC(NCC(F)(F)F)CC(C(C)C)C1
InChIInChI=1S/C12H21F3N2O2/c1-8(2)9-4-10(16-7-12(13,14)15)6-17(5-9)11(18)19-3/h8-10,16H,4-7H2,1-3H3
InChIKeySYLJTPPBXLHKFE-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(methoxycarbonylamino)-5-propan-2-ylpiperidine-1-carboxylate
CID 112543141
methyl 3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83992933
1-[3-(1-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-1-yl]-3-methylbutan-1-one
CID 83992339
1-[3-(2,2-dimethylpropylamino)-5-propan-2-ylpiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 83995119
methyl 3-(1-hydroxypropyl)-5-(propylamino)piperidine-1-carboxylate
CID 83990952
methyl (3aS,6aR)-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 143839287
methyl 3-(benzylamino)-5-(1-hydroxyethyl)piperidine-1-carboxylate
CID 83993625
ethyl 3-(benzylamino)-5-propan-2-ylpiperidine-1-carboxylate
CID 83993632
methyl 3-(1-hydroxypropyl)-5-(2-methylpropanoylamino)piperidine-1-carboxylate
CID 112542661
methyl 3-(2,2-dimethylpropyl)-5-(3-methylbutylamino)piperidine-1-carboxylate
CID 83995695
1-[3-(2,2-dimethylpropylamino)-5-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 83995067
methyl 3-[1-acetyl-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propanoate
CID 83992296

Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The IUPAC name of methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate (CID 83992232) is methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate is COC(=O)N1CC(NCC(F)(F)F)CC(C(C)C)C1.
What is the InChIKey of methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
The InChIKey is SYLJTPPBXLHKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-8(2)9-4-10(16-7-12(13,14)15)6-17(5-9)11(18)19-3/h8-10,16H,4-7H2,1-3H3.
What are the key properties of methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate?
methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-yl-5-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 83992232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).