ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one

C16H25NO4 — CID 170758270

IUPACethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one
SMILESCC(C)=O.CCOC(=O)[C@@H]1CN(C(C)=O)CC12CC=CC2
InChIInChI=1S/C13H19NO3.C3H6O/c1-3-17-12(16)11-8-14(10(2)15)9-13(11)6-4-5-7-13;1-3(2)4/h4-5,11H,3,6-9H2,1-2H3;1-2H3/t11-;/m0./s1
InChIKeyRNJCTEXODDUOIP-MERQFXBCSA-N
MW295.38 g/mol
LogP1.96
Rot. Bonds2

About ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one

ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one (PubChem CID 170758270) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one.

Molecular Properties

Compound Nameethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one
PubChem CID170758270
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one
SMILESCC(C)=O.CCOC(=O)[C@@H]1CN(C(C)=O)CC12CC=CC2
InChIInChI=1S/C13H19NO3.C3H6O/c1-3-17-12(16)11-8-14(10(2)15)9-13(11)6-4-5-7-13;1-3(2)4/h4-5,11H,3,6-9H2,1-2H3;1-2H3/t11-;/m0./s1
InChIKeyRNJCTEXODDUOIP-MERQFXBCSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one?
The IUPAC name of ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one (CID 170758270) is ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one.
What is the SMILES notation for ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one?
The canonical SMILES for ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one is CC(C)=O.CCOC(=O)[C@@H]1CN(C(C)=O)CC12CC=CC2.
What is the InChIKey of ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one?
The InChIKey is RNJCTEXODDUOIP-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19NO3.C3H6O/c1-3-17-12(16)11-8-14(10(2)15)9-13(11)6-4-5-7-13;1-3(2)4/h4-5,11H,3,6-9H2,1-2H3;1-2H3/t11-;/m0./s1.
What are the key properties of ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one?
ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one has a molecular weight of 295.38 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-acetyl-2-azaspiro[4.4]non-7-ene-4-carboxylate;propan-2-one is sourced from PubChem (CID 170758270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).