ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde

C17H26N2O2 — CID 143615513

IUPACethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde
SMILESCC.Cc1cccc(C2CN=CO2)c1.O=CN1CCCC1
InChIInChI=1S/C10H11NO.C5H9NO.C2H6/c1-8-3-2-4-9(5-8)10-6-11-7-12-10;7-5-6-3-1-2-4-6;1-2/h2-5,7,10H,6H2,1H3;5H,1-4H2;1-2H3
InChIKeyKPHOEUMWNABERP-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.36
Rot. Bonds2

About ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde

ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde (PubChem CID 143615513) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde
PubChem CID143615513
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde
SMILESCC.Cc1cccc(C2CN=CO2)c1.O=CN1CCCC1
InChIInChI=1S/C10H11NO.C5H9NO.C2H6/c1-8-3-2-4-9(5-8)10-6-11-7-12-10;7-5-6-3-1-2-4-6;1-2/h2-5,7,10H,6H2,1H3;5H,1-4H2;1-2H3
InChIKeyKPHOEUMWNABERP-UHFFFAOYSA-N
XLogP3.36
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[5-(3-methylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]methanamine
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(5S)-5-(3-methylphenyl)-1,3-oxazolidin-2-one
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4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108961055
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
5-(3-methylphenyl)-2-oxooxolane-3-carbonitrile
CID 82125983
5-(3-methylphenyl)-2-piperidin-3-yl-4,5-dihydro-1,3-oxazole
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1,2-dimethyl-3-(3-methylphenyl)-5-phenylpyrazolidine;hydroiodide
CID 173456606

Frequently Asked Questions

What is the IUPAC name of ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde?
The IUPAC name of ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde (CID 143615513) is ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde?
The canonical SMILES for ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde is CC.Cc1cccc(C2CN=CO2)c1.O=CN1CCCC1.
What is the InChIKey of ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde?
The InChIKey is KPHOEUMWNABERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C5H9NO.C2H6/c1-8-3-2-4-9(5-8)10-6-11-7-12-10;7-5-6-3-1-2-4-6;1-2/h2-5,7,10H,6H2,1H3;5H,1-4H2;1-2H3.
What are the key properties of ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde?
ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde has a molecular weight of 290.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(3-methylphenyl)-4,5-dihydro-1,3-oxazole;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 143615513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).