tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate

C20H25F3N2O3 — CID 118290501

IUPACtert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)C1
InChIInChI=1S/C20H25F3N2O3/c1-19(2,3)28-18(27)24-10-13(11-24)12-25(17(26)20(21,22)23)16-9-15(16)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3
InChIKeyFOYSLKQLGXTBRZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate (PubChem CID 118290501) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
PubChem CID118290501
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)C1
InChIInChI=1S/C20H25F3N2O3/c1-19(2,3)28-18(27)24-10-13(11-24)12-25(17(26)20(21,22)23)16-9-15(16)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3
InChIKeyFOYSLKQLGXTBRZ-UHFFFAOYSA-N
XLogP3.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(4-(trifluoromethyl)phenyl)azetidine-1-carboxylate
CID 146649231
tert-Butyl 3-phenylazetidine-1-carboxylate
CID 15856657
Tert-butyl 3-[(3,5-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
CID 122704799
Tert-butyl 3-[(2,3-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
CID 122704810
Tert-butyl 3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidine-1-carboxylate
CID 122704824
Tert-butyl 3-[(2,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
CID 122704835
Tert-butyl 3-[(3,4-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
CID 122704847
Tert-butyl 3-[(2,6-difluorophenyl)-fluoromethyl]azetidine-1-carboxylate
CID 122704866
tert-Butyl 3-(4-fluorophenyl)azetidine-1-carboxylate
CID 129972329
rac-tert-butyl (2R,3R)-2-(aminomethyl)-3-phenylazetidine-1-carboxylate
CID 145867507
tert-butyl N-(2-methylpropyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 102141077
tert-butyl N-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 102141080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate (CID 118290501) is tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate?
The InChIKey is FOYSLKQLGXTBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-19(2,3)28-18(27)24-10-13(11-24)12-25(17(26)20(21,22)23)16-9-15(16)14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 118290501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).