methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate

C13H19NO3 — CID 102578462

IUPACmethyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(/OCC)C1=CCCCN1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-4-8-12(17-5-2)11-9-6-7-10-14(11)13(15)16-3/h4,8-9H,1,5-7,10H2,2-3H3/b12-8+
InChIKeyCTQUKWODRHIUQV-XYOKQWHBSA-N
MW237.30 g/mol
LogP2.84
Rot. Bonds4

About methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate

methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102578462) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID102578462
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C=C(/OCC)C1=CCCCN1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-4-8-12(17-5-2)11-9-6-7-10-14(11)13(15)16-3/h4,8-9H,1,5-7,10H2,2-3H3/b12-8+
InChIKeyCTQUKWODRHIUQV-XYOKQWHBSA-N
XLogP2.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Methoxycyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate
CID 68397060
Tert-butyl 6-(3-methylpent-2-en-2-yl)-5-prop-1-enyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 123988639
tert-butyl 6-[(E)-3-methylpent-2-en-2-yl]-5-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 130373295
3-(dimethylamino)propyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202629
propan-2-yl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202675
ethyl 6,7-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 141202819
tert-butyl N-[1-[3-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]ethenyl]-N-(2-methylpropyl)carbamate
CID 169113428
tert-butyl N-[(3E,5E)-5-[2-(dimethylamino)ethoxy]-3-ethylhepta-1,3,5-trien-2-yl]-N-(2-methylpropyl)carbamate
CID 169115091
7-(1-Ethoxyethenyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde
CID 101907917
methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102578458
N-methyl-N-(6-propoxycyclohexa-1,5-dien-1-yl)formamide
CID 142375374

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 102578462) is methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate is C=C/C=C(/OCC)C1=CCCCN1C(=O)OC.
What is the InChIKey of methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CTQUKWODRHIUQV-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-8-12(17-5-2)11-9-6-7-10-14(11)13(15)16-3/h4,8-9H,1,5-7,10H2,2-3H3/b12-8+.
What are the key properties of methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102578462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).