tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate

C21H36N2O2 — CID 140810799

IUPACtert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CC3CCCC3C1)C2
InChIInChI=1S/C21H36N2O2/c1-20(2,3)25-19(24)22-10-7-21(8-11-22)9-12-23(15-21)18-13-16-5-4-6-17(16)14-18/h16-18H,4-15H2,1-3H3
InChIKeyWMZRVNSMNALDLG-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.29
Rot. Bonds1

About tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 140810799) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID140810799
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Nametert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CC3CCCC3C1)C2
InChIInChI=1S/C21H36N2O2/c1-20(2,3)25-19(24)22-10-7-21(8-11-22)9-12-23(15-21)18-13-16-5-4-6-17(16)14-18/h16-18H,4-15H2,1-3H3
InChIKeyWMZRVNSMNALDLG-UHFFFAOYSA-N
XLogP4.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl 8-cyclohexyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 68969463
tert-butyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167439501
tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 66850495
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-(3-hydroxycyclohexyl)piperidine-1-carboxylate
CID 83404845
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 140810799) is tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C1CC3CCCC3C1)C2.
What is the InChIKey of tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is WMZRVNSMNALDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-20(2,3)25-19(24)22-10-7-21(8-11-22)9-12-23(15-21)18-13-16-5-4-6-17(16)14-18/h16-18H,4-15H2,1-3H3.
What are the key properties of tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 348.53 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 140810799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).