benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate

C17H19NO3 — CID 101440827

IUPACbenzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CC1C(C(C)=O)=CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO3/c1-3-16-15(13(2)19)10-7-11-18(16)17(20)21-12-14-8-5-4-6-9-14/h3-6,8-10,16H,1,7,11-12H2,2H3
InChIKeyHMWMADBSCXHZMP-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.10
Rot. Bonds4

About benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 101440827) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID101440827
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namebenzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CC1C(C(C)=O)=CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO3/c1-3-16-15(13(2)19)10-7-11-18(16)17(20)21-12-14-8-5-4-6-9-14/h3-6,8-10,16H,1,7,11-12H2,2H3
InChIKeyHMWMADBSCXHZMP-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 155793169
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138039619
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl 4-ethenyl-2-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 22400746
benzyl (2S,3S)-2-ethenyl-3-prop-2-enoyloxypyrrolidine-1-carboxylate
CID 122226141
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
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CID 58473027
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 101440827) is benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate is C=CC1C(C(C)=O)=CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HMWMADBSCXHZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-16-15(13(2)19)10-7-11-18(16)17(20)21-12-14-8-5-4-6-9-14/h3-6,8-10,16H,1,7,11-12H2,2H3.
What are the key properties of benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyl-6-ethenyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101440827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).