ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone

C11H23NO3 — CID 142572417

IUPACethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
SMILESCC.CC(=O)N1CCCC1C.COC=O
InChIInChI=1S/C7H13NO.C2H4O2.C2H6/c1-6-4-3-5-8(6)7(2)9;1-4-2-3;1-2/h6H,3-5H2,1-2H3;2H,1H3;1-2H3
InChIKeyXDHATDOWMWVQID-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.83
Rot. Bonds1

About ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone

ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone (PubChem CID 142572417) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Nameethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
PubChem CID142572417
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Nameethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone
SMILESCC.CC(=O)N1CCCC1C.COC=O
InChIInChI=1S/C7H13NO.C2H4O2.C2H6/c1-6-4-3-5-8(6)7(2)9;1-4-2-3;1-2/h6H,3-5H2,1-2H3;2H,1H3;1-2H3
InChIKeyXDHATDOWMWVQID-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776
ethane;1-(2-methylpiperidin-1-yl)ethanone;propane
CID 169253047
CID 157325729
CID 157325729
ethane;methane;2-methylpiperidine;bis(1-(2-methylpiperidin-1-yl)ethanone)
CID 159317096
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
2-(2-methoxyethoxy)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 103709661
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl] acetate
CID 71416331
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
1-(4-azaspiro[2.5]octan-4-yl)ethanone;1-(2-methylpiperidin-1-yl)ethanone
CID 165398573

Frequently Asked Questions

What is the IUPAC name of ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone?
The IUPAC name of ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone (CID 142572417) is ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone?
The canonical SMILES for ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone is CC.CC(=O)N1CCCC1C.COC=O.
What is the InChIKey of ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone?
The InChIKey is XDHATDOWMWVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C2H4O2.C2H6/c1-6-4-3-5-8(6)7(2)9;1-4-2-3;1-2/h6H,3-5H2,1-2H3;2H,1H3;1-2H3.
What are the key properties of ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone?
ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone has a molecular weight of 217.31 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl formate;1-(2-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 142572417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).