tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate

C14H24F3N3O3 — CID 86656052

IUPACtert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCC(F)(F)F)(C(N)=O)CC1
InChIInChI=1S/C14H24F3N3O3/c1-12(2,3)23-11(22)20-8-5-13(6-9-20,10(18)21)19-7-4-14(15,16)17/h19H,4-9H2,1-3H3,(H2,18,21)
InChIKeyYTAQFMSNKGRGOD-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate

tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate (PubChem CID 86656052) has the molecular formula C14H24F3N3O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate
PubChem CID86656052
Molecular FormulaC14H24F3N3O3
Molecular Weight339.36 g/mol
Exact Mass339.18
IUPAC Nametert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCC(F)(F)F)(C(N)=O)CC1
InChIInChI=1S/C14H24F3N3O3/c1-12(2,3)23-11(22)20-8-5-13(6-9-20,10(18)21)19-7-4-14(15,16)17/h19H,4-9H2,1-3H3,(H2,18,21)
InChIKeyYTAQFMSNKGRGOD-UHFFFAOYSA-N
XLogP1.78
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl 4-amino-4-carbamoylpiperidine-1-carboxylate
CID 10562199
Tert-butyl 5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 51072284
tert-Butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 118798342
tert-butyl (2S)-2-butan-2-yl-3-oxopiperazine-1-carboxylate
CID 44350328
Tert-butyl 4-(butanoylamino)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 132395159
tert-butyl N-[(1R)-2,2-difluoro-1-(3-oxopiperazine-1-carbonyl)cyclopropyl]carbamate
CID 164634062
(3S)-1-(Trifluoroacetyl)-3beta-(tert-butoxycarbonylamino)-4alpha-ethylpiperidine
CID 11209530
(3S)-1-(tert-Butoxycarbonyl)-3beta-(2,2,2-trifluoroethylcarbamoyl)piperazine
CID 11266918
tert-Butyl 2-oxo-3-(trifluoromethyl)piperidin-3-ylcarbamate
CID 15817296
tert-butyl N-[4-ethyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
CID 18771310
Tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 21578233
tert-Butyl (3S)-3-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate
CID 45158813

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate (CID 86656052) is tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCCC(F)(F)F)(C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate?
The InChIKey is YTAQFMSNKGRGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O3/c1-12(2,3)23-11(22)20-8-5-13(6-9-20,10(18)21)19-7-4-14(15,16)17/h19H,4-9H2,1-3H3,(H2,18,21).
What are the key properties of tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate?
tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbamoyl-4-(3,3,3-trifluoropropylamino)piperidine-1-carboxylate is sourced from PubChem (CID 86656052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).