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

C17H27NO2 — CID 143937845

IUPACbenzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC.O=C(OCc1ccccc1)N1CC=CCC1
InChIInChI=1S/C13H15NO2.2C2H6/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12;2*1-2/h1-5,7-8H,6,9-11H2;2*1-2H3
InChIKeyJKNBSNDAZWVPPA-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.64
Rot. Bonds2

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

benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 143937845) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID143937845
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namebenzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC.O=C(OCc1ccccc1)N1CC=CCC1
InChIInChI=1S/C13H15NO2.2C2H6/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12;2*1-2/h1-5,7-8H,6,9-11H2;2*1-2H3
InChIKeyJKNBSNDAZWVPPA-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane (CID 143937845) is benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane is CC.CC.O=C(OCc1ccccc1)N1CC=CCC1.
What is the InChIKey of benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is JKNBSNDAZWVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.2C2H6/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12;2*1-2/h1-5,7-8H,6,9-11H2;2*1-2H3.
What are the key properties of benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane?
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 277.41 g/mol, XLogP of 4.64, 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;ethane is sourced from PubChem (CID 143937845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).