tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate

C25H33F3N2O3 — CID 122641481

IUPACtert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
SMILESCC/C(=C\c1ccccc1)C1CC1N(CC1(C)CN(C(=O)OC(C)(C)C)C1)C(=O)C(F)(F)F
InChIInChI=1S/C25H33F3N2O3/c1-6-18(12-17-10-8-7-9-11-17)19-13-20(19)30(21(31)25(26,27)28)16-24(5)14-29(15-24)22(32)33-23(2,3)4/h7-12,19-20H,6,13-16H2,1-5H3/b18-12+
InChIKeyXTWVXISMSXVAMM-LDADJPATSA-N
MW466.54 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate

tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate (PubChem CID 122641481) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
PubChem CID122641481
Molecular FormulaC25H33F3N2O3
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Nametert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate
SMILESCC/C(=C\c1ccccc1)C1CC1N(CC1(C)CN(C(=O)OC(C)(C)C)C1)C(=O)C(F)(F)F
InChIInChI=1S/C25H33F3N2O3/c1-6-18(12-17-10-8-7-9-11-17)19-13-20(19)30(21(31)25(26,27)28)16-24(5)14-29(15-24)22(32)33-23(2,3)4/h7-12,19-20H,6,13-16H2,1-5H3/b18-12+
InChIKeyXTWVXISMSXVAMM-LDADJPATSA-N
XLogP5.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate (CID 122641481) is tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate is CC/C(=C\c1ccccc1)C1CC1N(CC1(C)CN(C(=O)OC(C)(C)C)C1)C(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate?
The InChIKey is XTWVXISMSXVAMM-LDADJPATSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c1-6-18(12-17-10-8-7-9-11-17)19-13-20(19)30(21(31)25(26,27)28)16-24(5)14-29(15-24)22(32)33-23(2,3)4/h7-12,19-20H,6,13-16H2,1-5H3/b18-12+.
What are the key properties of tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 122641481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).