methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate

C9H13NO3 — CID 11206174

IUPACmethyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(C(C)=O)CC1
InChIInChI=1S/C9H13NO3/c1-7(11)8-3-5-10(6-4-8)9(12)13-2/h3H,4-6H2,1-2H3
InChIKeyLTOFGEGRHLUUGJ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.97
Rot. Bonds1

About methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11206174) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11206174
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(C(C)=O)CC1
InChIInChI=1S/C9H13NO3/c1-7(11)8-3-5-10(6-4-8)9(12)13-2/h3H,4-6H2,1-2H3
InChIKeyLTOFGEGRHLUUGJ-UHFFFAOYSA-N
XLogP0.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Isoarecolone
CID 146970
1-(1-Ethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-ethanone
CID 44335203
tert-butyl 4-formyl-3,6-dihydropyridine-1(2H)-carboxylate
CID 84678527
1H-Pyrrole-1-carboxylic acid, 3-acetyl-2,5-dihydro-, methyl ester (9CI)
CID 45086472
tert-butyl (6Z)-5-oxo-2,3,4,8-tetrahydroazocine-1-carboxylate
CID 138964826
2-methylpropyl 5-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10751668
4-Acetyl-1-allyloxycarbonyl-1,2,3,6-tetrahydropyridine
CID 15117213
Tert-butyl 4-acetyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 57741657
1-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
CID 57741693
4-Acetyl-1-ethyl-2,3-dihydropyridin-6-one
CID 121258599
tert-butyl 4-(2-methylpropanoyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135165354
tert-butyl 4-propanoyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135175827

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11206174) is methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=C(C(C)=O)CC1.
What is the InChIKey of methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LTOFGEGRHLUUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(11)8-3-5-10(6-4-8)9(12)13-2/h3H,4-6H2,1-2H3.
What are the key properties of methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11206174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).