butyl 3,4-dihydropyridine-5-carboxylate

C10H15NO2 — CID 158993568

IUPACbutyl 3,4-dihydropyridine-5-carboxylate
SMILESCCCCOC(=O)C1=CN=CCC1
InChIInChI=1S/C10H15NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h6,8H,2-5,7H2,1H3
InChIKeyJQLQFDXWWAZZAU-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.08
Rot. Bonds4

About butyl 3,4-dihydropyridine-5-carboxylate

butyl 3,4-dihydropyridine-5-carboxylate (PubChem CID 158993568) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is butyl 3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebutyl 3,4-dihydropyridine-5-carboxylate
PubChem CID158993568
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namebutyl 3,4-dihydropyridine-5-carboxylate
SMILESCCCCOC(=O)C1=CN=CCC1
InChIInChI=1S/C10H15NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h6,8H,2-5,7H2,1H3
InChIKeyJQLQFDXWWAZZAU-UHFFFAOYSA-N
XLogP2.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl(ethyl) pyrazolo[4,3-b]pyridine-6-carboxylate
CID 162368582
(3,3-Difluorocyclobutyl) 3,4-dihydropyridine-5-carboxylate
CID 160531595
ethyl 4-oxo-3H-pyridine-5-carboxylate
CID 22498653
Diethyl 3,4-dihydropyridine-3,5-dicarboxylate
CID 54502633
methyl 2-(3H-pyrrol-4-ylmethyl)prop-2-enoate
CID 58773707
ethyl 3-methyl-4-oxo-3H-pyridine-5-carboxylate
CID 69927057
pentyl 4-oxo-3H-pyridine-5-carboxylate
CID 70374280
Acetyl 2-[(ethylideneamino)methylidene]butanoate
CID 91468691
ethyl 7H-pyrazolo[4,3-b]pyridine-6-carboxylate
CID 97291810
ethyl 3H-pyrrole-4-carboxylate
CID 124517606
Ethyl 2-methyl-3,4-dihydropyridine-5-carboxylate
CID 132033083
Ethyl 6-chloro-3,4-dihydropyridine-5-carboxylate
CID 139317874

Frequently Asked Questions

What is the IUPAC name of butyl 3,4-dihydropyridine-5-carboxylate?
The IUPAC name of butyl 3,4-dihydropyridine-5-carboxylate (CID 158993568) is butyl 3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for butyl 3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for butyl 3,4-dihydropyridine-5-carboxylate is CCCCOC(=O)C1=CN=CCC1.
What is the InChIKey of butyl 3,4-dihydropyridine-5-carboxylate?
The InChIKey is JQLQFDXWWAZZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h6,8H,2-5,7H2,1H3.
What are the key properties of butyl 3,4-dihydropyridine-5-carboxylate?
butyl 3,4-dihydropyridine-5-carboxylate has a molecular weight of 181.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 158993568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).