tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate

C25H31N3O2 — CID 141314237

IUPACtert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C1(C2)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C25H31N3O2/c1-24(2,3)30-23(29)28-21-14-15-22(28)25(18-21)26(19-10-6-4-7-11-19)16-17-27(25)20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3
InChIKeyDLIHMTROEIVILX-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.88
Rot. Bonds2

About tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate

tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate (PubChem CID 141314237) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate
PubChem CID141314237
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Nametert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C1(C2)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C25H31N3O2/c1-24(2,3)30-23(29)28-21-14-15-22(28)25(18-21)26(19-10-6-4-7-11-19)16-17-27(25)20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3
InChIKeyDLIHMTROEIVILX-UHFFFAOYSA-N
XLogP4.88
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959646
tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962890
tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963112
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958818
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate?
The IUPAC name of tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate (CID 141314237) is tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate.
What is the SMILES notation for tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate?
The canonical SMILES for tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C1(C2)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate?
The InChIKey is DLIHMTROEIVILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-24(2,3)30-23(29)28-21-14-15-22(28)25(18-21)26(19-10-6-4-7-11-19)16-17-27(25)20-12-8-5-9-13-20/h4-13,21-22H,14-18H2,1-3H3.
What are the key properties of tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate?
tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1',3'-diphenylspiro[7-azabicyclo[2.2.1]heptane-2,2'-imidazolidine]-7-carboxylate is sourced from PubChem (CID 141314237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).