tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate

C20H32N2O2 — CID 166688500

IUPACtert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCCN(CC1=CCCC=C1)C2
InChIInChI=1S/C20H32N2O2/c1-19(2,3)24-18(23)22-14-8-12-20(22)11-7-13-21(16-20)15-17-9-5-4-6-10-17/h5,9-10H,4,6-8,11-16H2,1-3H3
InChIKeyXMPMPKGRENFVMZ-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate

tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate (PubChem CID 166688500) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate
PubChem CID166688500
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nametert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC12CCCN(CC1=CCCC=C1)C2
InChIInChI=1S/C20H32N2O2/c1-19(2,3)24-18(23)22-14-8-12-20(22)11-7-13-21(16-20)15-17-9-5-4-6-10-17/h5,9-10H,4,6-8,11-16H2,1-3H3
InChIKeyXMPMPKGRENFVMZ-UHFFFAOYSA-N
XLogP4.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 144678597
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 66545135
tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate
CID 135395018
tert-butyl 7-[(2-bromo-4-chlorophenyl)methyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 172654272
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl 9-hydroxy-1-azaspiro[5.5]undecane-1-carboxylate
CID 155895162
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
CID 56962171
tert-butyl 8-oxo-1,9-diazaspiro[4.6]undecane-1-carboxylate
CID 130765018
tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate?
The IUPAC name of tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate (CID 166688500) is tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate.
What is the SMILES notation for tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate?
The canonical SMILES for tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC12CCCN(CC1=CCCC=C1)C2.
What is the InChIKey of tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate?
The InChIKey is XMPMPKGRENFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-19(2,3)24-18(23)22-14-8-12-20(22)11-7-13-21(16-20)15-17-9-5-4-6-10-17/h5,9-10H,4,6-8,11-16H2,1-3H3.
What are the key properties of tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate?
tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(cyclohexa-1,5-dien-1-ylmethyl)-1,9-diazaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 166688500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).