3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one

C14H23NO2 — CID 605912

IUPAC3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOCC1CCCN1C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C14H23NO2/c1-14(2)8-12(7-13(16)9-14)15-6-4-5-11(15)10-17-3/h7,11H,4-6,8-10H2,1-3H3
InChIKeyZGUFJFITTALYGF-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.37
Rot. Bonds3

About 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one

3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 605912) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID605912
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOCC1CCCN1C1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C14H23NO2/c1-14(2)8-12(7-13(16)9-14)15-6-4-5-11(15)10-17-3/h7,11H,4-6,8-10H2,1-3H3
InChIKeyZGUFJFITTALYGF-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one (CID 605912) is 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one is COCC1CCCN1C1=CC(=O)CC(C)(C)C1.
What is the InChIKey of 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZGUFJFITTALYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-14(2)8-12(7-13(16)9-14)15-6-4-5-11(15)10-17-3/h7,11H,4-6,8-10H2,1-3H3.
What are the key properties of 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 237.34 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethyl)pyrrolidin-1-yl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 605912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).