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

C13H15NO2 — CID 11458613

IUPACbenzyl 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=CCC1
InChIInChI=1S/C13H15NO2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1-5,7-8H,6,9-11H2
InChIKeyYWKYQRWNOXUYJK-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.59
Rot. Bonds2

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

benzyl 3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11458613) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is benzyl 3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11458613
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namebenzyl 3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=CCC1
InChIInChI=1S/C13H15NO2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1-5,7-8H,6,9-11H2
InChIKeyYWKYQRWNOXUYJK-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.59
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 3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 3,6-dihydro-2H-pyridine-1-carboxylate (CID 11458613) is benzyl 3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CC=CCC1.
What is the InChIKey of benzyl 3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YWKYQRWNOXUYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1-5,7-8H,6,9-11H2.
What are the key properties of benzyl 3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11458613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).