benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H19NO4 — CID 59555173

IUPACbenzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)CC1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H19NO4/c1-20-15(18)11-13-7-9-17(10-8-13)16(19)21-12-14-5-3-2-4-6-14/h2-7H,8-12H2,1H3
InChIKeyPSFMNEKWLKYKRP-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.52
Rot. Bonds4

About benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59555173) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59555173
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebenzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)CC1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H19NO4/c1-20-15(18)11-13-7-9-17(10-8-13)16(19)21-12-14-5-3-2-4-6-14/h2-7H,8-12H2,1H3
InChIKeyPSFMNEKWLKYKRP-UHFFFAOYSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59142733
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 4-[(2-methoxy-2-oxoethyl)amino]piperidine-1-carboxylate
CID 163554835
ethyl 2-(1-benzoyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 12674338
(2R)-2-amino-1-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-phenylpropan-1-one
CID 104921262
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59555173) is benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)CC1=CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PSFMNEKWLKYKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-15(18)11-13-7-9-17(10-8-13)16(19)21-12-14-5-3-2-4-6-14/h2-7H,8-12H2,1H3.
What are the key properties of benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59555173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).