tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate

C16H25F3N2O3 — CID 171082396

IUPACtert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC2CCN(C(=O)C(F)(F)F)CC2)C1
InChIInChI=1S/C16H25F3N2O3/c1-15(2,3)24-14(23)21-9-12(10-21)8-11-4-6-20(7-5-11)13(22)16(17,18)19/h11-12H,4-10H2,1-3H3
InChIKeyATNUCBCKFPEAME-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 171082396) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate
PubChem CID171082396
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC2CCN(C(=O)C(F)(F)F)CC2)C1
InChIInChI=1S/C16H25F3N2O3/c1-15(2,3)24-14(23)21-9-12(10-21)8-11-4-6-20(7-5-11)13(22)16(17,18)19/h11-12H,4-10H2,1-3H3
InChIKeyATNUCBCKFPEAME-UHFFFAOYSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 170742063
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate (CID 171082396) is tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC2CCN(C(=O)C(F)(F)F)CC2)C1.
What is the InChIKey of tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate?
The InChIKey is ATNUCBCKFPEAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-15(2,3)24-14(23)21-9-12(10-21)8-11-4-6-20(7-5-11)13(22)16(17,18)19/h11-12H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 171082396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).