tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

C25H40N2O4 — CID 166608488

IUPACtert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1C1(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H40N2O4/c1-16(2)18-12-11-13-19(17(3)4)20(18)25(26-21(28)30-23(5,6)7)14-27(15-25)22(29)31-24(8,9)10/h11-13,16-17H,14-15H2,1-10H3,(H,26,28)
InChIKeyYOQCDMJPGXXTEV-UHFFFAOYSA-N
MW432.61 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (PubChem CID 166608488) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
PubChem CID166608488
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Nametert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1C1(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H40N2O4/c1-16(2)18-12-11-13-19(17(3)4)20(18)25(26-21(28)30-23(5,6)7)14-27(15-25)22(29)31-24(8,9)10/h11-13,16-17H,14-15H2,1-10H3,(H,26,28)
InChIKeyYOQCDMJPGXXTEV-UHFFFAOYSA-N
XLogP5.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608448
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608452
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propylphenyl)azetidine-1-carboxylate
CID 166608188
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608345
tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608371
tert-butyl 3-(4-bromo-2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608183
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate
CID 166608332
tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 22236948
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane
CID 91516460
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (CID 166608488) is tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is CC(C)c1cccc(C(C)C)c1C1(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is YOQCDMJPGXXTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-16(2)18-12-11-13-19(17(3)4)20(18)25(26-21(28)30-23(5,6)7)14-27(15-25)22(29)31-24(8,9)10/h11-13,16-17H,14-15H2,1-10H3,(H,26,28).
What are the key properties of tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 432.61 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 166608488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).