tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate

C15H23NO3 — CID 58909040

IUPACtert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate
SMILESCC(=O)[C@@H]1CC2(CC=CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-11(17)12-9-15(7-5-6-8-15)10-16(12)13(18)19-14(2,3)4/h5-6,12H,7-10H2,1-4H3/t12-/m0/s1
InChIKeyATRCTVLGBDDOAX-LBPRGKRZSA-N
MW265.35 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate

tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate (PubChem CID 58909040) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate
PubChem CID58909040
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nametert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate
SMILESCC(=O)[C@@H]1CC2(CC=CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO3/c1-11(17)12-9-15(7-5-6-8-15)10-16(12)13(18)19-14(2,3)4/h5-6,12H,7-10H2,1-4H3/t12-/m0/s1
InChIKeyATRCTVLGBDDOAX-LBPRGKRZSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 8-oxo-2-azaspiro[4.4]non-6-ene-2-carboxylate
CID 177802003
tert-butyl (2R)-2-(5-methylhex-4-enoyl)pyrrolidine-1-carboxylate
CID 71541206
(s)-t-Butyl 2-(3,3,5-trimethylhex-4-enoyl)pyrrolidine-1-carboxylate
CID 129830875
tert-butyl (2S)-2-hept-6-enoylpyrrolidine-1-carboxylate
CID 146165167
Tert-butyl 2-(pent-4-enoyl)pyrrolidine-1-carboxylate
CID 14011191
Tert-butyl 2-but-3-enoylpyrrolidine-1-carboxylate
CID 20647197
1-[2-(2,2-dimethylpropanoyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-yl]-2,2-dimethylpropan-1-one
CID 57581844
1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 58605246
Tert-butyl 2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705416
Tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705563
tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58908543
tert-butyl (5S)-5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58908815

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate (CID 58909040) is tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate is CC(=O)[C@@H]1CC2(CC=CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate?
The InChIKey is ATRCTVLGBDDOAX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(17)12-9-15(7-5-6-8-15)10-16(12)13(18)19-14(2,3)4/h5-6,12H,7-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate?
tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-acetyl-2-azaspiro[4.4]non-7-ene-2-carboxylate is sourced from PubChem (CID 58909040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).