tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate

C21H38N2O2 — CID 138578986

IUPACtert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCCC=CCNC1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2C
InChIInChI=1S/C21H38N2O2/c1-6-7-8-14-22-18-9-11-21(12-10-18)13-15-23(16-17(21)2)19(24)25-20(3,4)5/h7-8,17-18,22H,6,9-16H2,1-5H3
InChIKeyCHKSBTCEGBMAKQ-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 138578986) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID138578986
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Nametert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCCC=CCNC1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2C
InChIInChI=1S/C21H38N2O2/c1-6-7-8-14-22-18-9-11-21(12-10-18)13-15-23(16-17(21)2)19(24)25-20(3,4)5/h7-8,17-18,22H,6,9-16H2,1-5H3
InChIKeyCHKSBTCEGBMAKQ-UHFFFAOYSA-N
XLogP4.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate (CID 138578986) is tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate is CCC=CCNC1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2C.
What is the InChIKey of tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is CHKSBTCEGBMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-6-7-8-14-22-18-9-11-21(12-10-18)13-15-23(16-17(21)2)19(24)25-20(3,4)5/h7-8,17-18,22H,6,9-16H2,1-5H3.
What are the key properties of tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 350.55 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-9-(pent-2-enylamino)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 138578986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).