methyl 3,4-dihydropyridine-5-carboxylate

C7H9NO2 — CID 141382984

IUPACmethyl 3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CN=CCC1
InChIInChI=1S/C7H9NO2/c1-10-7(9)6-3-2-4-8-5-6/h4-5H,2-3H2,1H3
InChIKeyLKBQTBJLQIYYBP-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.91
Rot. Bonds1

About methyl 3,4-dihydropyridine-5-carboxylate

methyl 3,4-dihydropyridine-5-carboxylate (PubChem CID 141382984) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl 3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydropyridine-5-carboxylate
PubChem CID141382984
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl 3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CN=CCC1
InChIInChI=1S/C7H9NO2/c1-10-7(9)6-3-2-4-8-5-6/h4-5H,2-3H2,1H3
InChIKeyLKBQTBJLQIYYBP-UHFFFAOYSA-N
XLogP0.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl (5E)-5-(hydroxyimino)-2-methylidenepentanoate
CID 165350954
ethyl 4-oxo-3H-pyridine-5-carboxylate
CID 22498653
methyl 2-(3H-pyrrol-4-ylmethyl)prop-2-enoate
CID 58773707
pentyl 4-oxo-3H-pyridine-5-carboxylate
CID 70374280
methyl 4-oxo-3H-pyridine-5-carboxylate;hydrochloride
CID 70478896
ethyl 3H-pyrrole-4-carboxylate
CID 124517606
Tert-butyl 3,4-dihydropyridine-5-carboxylate
CID 141106106
methyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
CID 141161853
methyl 5-oxo-4H-pyridine-3-carboxylate
CID 141251035
Methyl 2-chloro-3,4-dihydropyridine-5-carboxylate
CID 156301333
Butyl 3,4-dihydropyridine-5-carboxylate
CID 158993568
Ethyl 3,4-dihydropyridine-5-carboxylate
CID 159338711

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3,4-dihydropyridine-5-carboxylate (CID 141382984) is methyl 3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3,4-dihydropyridine-5-carboxylate is COC(=O)C1=CN=CCC1.
What is the InChIKey of methyl 3,4-dihydropyridine-5-carboxylate?
The InChIKey is LKBQTBJLQIYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-10-7(9)6-3-2-4-8-5-6/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3,4-dihydropyridine-5-carboxylate?
methyl 3,4-dihydropyridine-5-carboxylate has a molecular weight of 139.15 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 141382984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).