2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

C14H21NO2 — CID 12769005

IUPAC2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O
InChIInChI=1S/C14H21NO2/c1-10(16)13-11(15-6-4-5-7-15)8-14(2,3)9-12(13)17/h4-9H2,1-3H3
InChIKeyHAIVXCJPVYWCDZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.31
Rot. Bonds2

About 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (PubChem CID 12769005) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
PubChem CID12769005
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O
InChIInChI=1S/C14H21NO2/c1-10(16)13-11(15-6-4-5-7-15)8-14(2,3)9-12(13)17/h4-9H2,1-3H3
InChIKeyHAIVXCJPVYWCDZ-UHFFFAOYSA-N
XLogP2.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (CID 12769005) is 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is CC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O.
What is the InChIKey of 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The InChIKey is HAIVXCJPVYWCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(16)13-11(15-6-4-5-7-15)8-14(2,3)9-12(13)17/h4-9H2,1-3H3.
What are the key properties of 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 12769005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).