tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate

C24H36N2O2 — CID 67354921

IUPACtert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCC(c1ccccc1)(N1CCC1)CC2
InChIInChI=1S/C24H36N2O2/c1-22(2,3)28-21(27)25-18-14-23(15-19-25)10-12-24(13-11-23,26-16-7-17-26)20-8-5-4-6-9-20/h4-6,8-9H,7,10-19H2,1-3H3
InChIKeyRYHJTOXWTAMFHK-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.18
Rot. Bonds2

About tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 67354921) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID67354921
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Nametert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCC(c1ccccc1)(N1CCC1)CC2
InChIInChI=1S/C24H36N2O2/c1-22(2,3)28-21(27)25-18-14-23(15-19-25)10-12-24(13-11-23,26-16-7-17-26)20-8-5-4-6-9-20/h4-6,8-9H,7,10-19H2,1-3H3
InChIKeyRYHJTOXWTAMFHK-UHFFFAOYSA-N
XLogP5.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
CID 155710396
CID 155710396
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate (CID 67354921) is tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCC(c1ccccc1)(N1CCC1)CC2.
What is the InChIKey of tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is RYHJTOXWTAMFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-22(2,3)28-21(27)25-18-14-23(15-19-25)10-12-24(13-11-23,26-16-7-17-26)20-8-5-4-6-9-20/h4-6,8-9H,7,10-19H2,1-3H3.
What are the key properties of tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 384.56 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 67354921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).