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

C14H17NO2 — CID 118388619

IUPACbenzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO2/c1-12-6-5-9-15(10-12)14(16)17-11-13-7-3-2-4-8-13/h2-4,6-8H,5,9-11H2,1H3
InChIKeyKKFOSQDYSCWVGP-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.98
Rot. Bonds2

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

benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118388619) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118388619
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namebenzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H17NO2/c1-12-6-5-9-15(10-12)14(16)17-11-13-7-3-2-4-8-13/h2-4,6-8H,5,9-11H2,1H3
InChIKeyKKFOSQDYSCWVGP-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118388619) is benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KKFOSQDYSCWVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-12-6-5-9-15(10-12)14(16)17-11-13-7-3-2-4-8-13/h2-4,6-8H,5,9-11H2,1H3.
What are the key properties of benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118388619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).