benzyl formate;1-methylpyrrolidine;2-oxopropanal

C16H23NO4 — CID 142105796

IUPACbenzyl formate;1-methylpyrrolidine;2-oxopropanal
SMILESCC(=O)C=O.CN1CCCC1.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C5H11N.C3H4O2/c9-7-10-6-8-4-2-1-3-5-8;1-6-4-2-3-5-6;1-3(5)2-4/h1-5,7H,6H2;2-5H2,1H3;2H,1H3
InChIKeyGGEFADJRKBLGBZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.85
Rot. Bonds4

About benzyl formate;1-methylpyrrolidine;2-oxopropanal

benzyl formate;1-methylpyrrolidine;2-oxopropanal (PubChem CID 142105796) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is benzyl formate;1-methylpyrrolidine;2-oxopropanal.

Molecular Properties

Compound Namebenzyl formate;1-methylpyrrolidine;2-oxopropanal
PubChem CID142105796
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebenzyl formate;1-methylpyrrolidine;2-oxopropanal
SMILESCC(=O)C=O.CN1CCCC1.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C5H11N.C3H4O2/c9-7-10-6-8-4-2-1-3-5-8;1-6-4-2-3-5-6;1-3(5)2-4/h1-5,7H,6H2;2-5H2,1H3;2H,1H3
InChIKeyGGEFADJRKBLGBZ-UHFFFAOYSA-N
XLogP1.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl formate;ethane;4-fluoro-1-methylpiperidine
CID 143937887
benzyl formate;pyrrolidin-1-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 174487902
benzyl formate;1-methyl-2-methylsulfonylpyrrolidine
CID 174511816
benzyl formate;piperidin-3-yl(pyrrolidin-1-yl)methanone
CID 142544964
(E)-4-phenylmethoxybut-3-en-2-one
CID 5368274
benzyl formate;2-methylazetidine
CID 159394402
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
benzyl formate;piperazine-1-carbothioamide
CID 157433611
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
methanamine;methoxymethylbenzene;piperidine-1-carbaldehyde
CID 145106893
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243

Frequently Asked Questions

What is the IUPAC name of benzyl formate;1-methylpyrrolidine;2-oxopropanal?
The IUPAC name of benzyl formate;1-methylpyrrolidine;2-oxopropanal (CID 142105796) is benzyl formate;1-methylpyrrolidine;2-oxopropanal.
What is the SMILES notation for benzyl formate;1-methylpyrrolidine;2-oxopropanal?
The canonical SMILES for benzyl formate;1-methylpyrrolidine;2-oxopropanal is CC(=O)C=O.CN1CCCC1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;1-methylpyrrolidine;2-oxopropanal?
The InChIKey is GGEFADJRKBLGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C5H11N.C3H4O2/c9-7-10-6-8-4-2-1-3-5-8;1-6-4-2-3-5-6;1-3(5)2-4/h1-5,7H,6H2;2-5H2,1H3;2H,1H3.
What are the key properties of benzyl formate;1-methylpyrrolidine;2-oxopropanal?
benzyl formate;1-methylpyrrolidine;2-oxopropanal has a molecular weight of 293.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;1-methylpyrrolidine;2-oxopropanal is sourced from PubChem (CID 142105796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).