tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate

C20H29NO2 — CID 142950855

IUPACtert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate
SMILESC=CC1=C(C/C=C\C)C=CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H29NO2/c1-6-8-9-16-10-11-20(17(16)7-2)12-14-21(15-13-20)18(22)23-19(3,4)5/h6-8,10-11H,2,9,12-15H2,1,3-5H3/b8-6-
InChIKeyDGRUKOYPDNZACF-VURMDHGXSA-N
MW315.46 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate

tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate (PubChem CID 142950855) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate
PubChem CID142950855
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nametert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate
SMILESC=CC1=C(C/C=C\C)C=CC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H29NO2/c1-6-8-9-16-10-11-20(17(16)7-2)12-14-21(15-13-20)18(22)23-19(3,4)5/h6-8,10-11H,2,9,12-15H2,1,3-5H3/b8-6-
InChIKeyDGRUKOYPDNZACF-VURMDHGXSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
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CID 134249561
tert-butyl 4-methylidene-8-azaspiro[4.5]dec-2-ene-8-carboxylate
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tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate (CID 142950855) is tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate is C=CC1=C(C/C=C\C)C=CC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate?
The InChIKey is DGRUKOYPDNZACF-VURMDHGXSA-N. The full InChI is InChI=1S/C20H29NO2/c1-6-8-9-16-10-11-20(17(16)7-2)12-14-21(15-13-20)18(22)23-19(3,4)5/h6-8,10-11H,2,9,12-15H2,1,3-5H3/b8-6-.
What are the key properties of tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate?
tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-but-2-enyl]-4-ethenyl-8-azaspiro[4.5]deca-1,3-diene-8-carboxylate is sourced from PubChem (CID 142950855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).