ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate

C12H17NO4 — CID 10514146

IUPACethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1CC1(C2)OCCO1
InChIInChI=1S/C12H17NO4/c1-2-15-11(14)13-9-3-4-10(13)8-12(7-9)16-5-6-17-12/h3-4,9-10H,2,5-8H2,1H3/t9-,10+
InChIKeyVAZVATJBSUWKRE-AOOOYVTPSA-N
MW239.27 g/mol
LogP1.29
Rot. Bonds1

About ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate

ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate (PubChem CID 10514146) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate.

Molecular Properties

Compound Nameethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate
PubChem CID10514146
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1CC1(C2)OCCO1
InChIInChI=1S/C12H17NO4/c1-2-15-11(14)13-9-3-4-10(13)8-12(7-9)16-5-6-17-12/h3-4,9-10H,2,5-8H2,1H3/t9-,10+
InChIKeyVAZVATJBSUWKRE-AOOOYVTPSA-N
XLogP1.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
ethyl (7R,9R)-7,9-diphenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 71613650
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl (1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 14061416
ethyl (1'R,2'S,3'aS,6'aR)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
CID 14061415
ethyl 2-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155087803
ethyl 2-[(3'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155016731
ethyl spiro[8-azabicyclo[3.2.1]octane-3,2'-oxolane]-8-carboxylate
CID 154702888
ethyl 8-(methoxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 121279376
ethyl (3R,5R)-3,5-dimethylmorpholine-4-carboxylate
CID 13414046
ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)acetate
CID 78931811
ethyl 4-[1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978481

Frequently Asked Questions

What is the IUPAC name of ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate?
The IUPAC name of ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate (CID 10514146) is ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate.
What is the SMILES notation for ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate?
The canonical SMILES for ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate is CCOC(=O)N1[C@@H]2C=C[C@H]1CC1(C2)OCCO1.
What is the InChIKey of ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate?
The InChIKey is VAZVATJBSUWKRE-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-15-11(14)13-9-3-4-10(13)8-12(7-9)16-5-6-17-12/h3-4,9-10H,2,5-8H2,1H3/t9-,10+.
What are the key properties of ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate?
ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'R,5'S)-spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]oct-6-ene]-8'-carboxylate is sourced from PubChem (CID 10514146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).