ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate

C20H31NO5 — CID 118119362

IUPACethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)C2CCC3(C2)OCC(C)(C)CO3)CCCC1
InChIInChI=1S/C20H31NO5/c1-4-24-18(23)15-7-5-6-8-16(15)21-17(22)14-9-10-20(11-14)25-12-19(2,3)13-26-20/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyDOQGIBRKIHGVAK-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.06
Rot. Bonds4

About ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate

ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate (PubChem CID 118119362) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate
PubChem CID118119362
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Nameethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)C2CCC3(C2)OCC(C)(C)CO3)CCCC1
InChIInChI=1S/C20H31NO5/c1-4-24-18(23)15-7-5-6-8-16(15)21-17(22)14-9-10-20(11-14)25-12-19(2,3)13-26-20/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyDOQGIBRKIHGVAK-UHFFFAOYSA-N
XLogP3.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate with MolForge

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Related Compounds

ethyl 6-[(3,8,8-trimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]spiro[2.5]oct-6-ene-7-carboxylate
CID 123377457
(3-hydroxy-2,2-dimethylpropyl) 8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carboxylate
CID 11543956
ethyl 2-[(3-methoxy-3-oxopropanoyl)amino]cycloheptene-1-carboxylate
CID 54551622
ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325
ethyl (4S,6R)-1,7-dioxaspiro[5.5]undecane-4-carboxylate
CID 101378578
ethyl 2-(hexylamino)cyclohexene-1-carboxylate
CID 163974883
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptene-1-carboxylate
CID 102270210
N-(4-ethylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112524042
ethyl 2-(5,5-dimethyl-2-oxooxolan-3-yl)cyclopentene-1-carboxylate
CID 100993845
ethyl 2-hydroxy-3,3-dimethylcyclohexene-1-carboxylate
CID 67126624
ethyl 2-[(3-imidazolidin-1-yl-2-methyl-4,5-dihydro-3H-pyridazine-6-carbonyl)amino]cyclohexene-1-carboxylate
CID 139444218
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate (CID 118119362) is ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(NC(=O)C2CCC3(C2)OCC(C)(C)CO3)CCCC1.
What is the InChIKey of ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate?
The InChIKey is DOQGIBRKIHGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-4-24-18(23)15-7-5-6-8-16(15)21-17(22)14-9-10-20(11-14)25-12-19(2,3)13-26-20/h14H,4-13H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate?
ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carbonyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 118119362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).