methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate

C17H21NO3 — CID 134840345

IUPACmethyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC=CCOC1=C(C(=O)OC)CN(Cc2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c1-3-11-21-16-9-10-18(13-15(16)17(19)20-2)12-14-7-5-4-6-8-14/h3-8H,1,9-13H2,2H3
InChIKeyQWLRMFONXAMFHI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.52
Rot. Bonds6

About methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate

methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 134840345) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID134840345
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESC=CCOC1=C(C(=O)OC)CN(Cc2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c1-3-11-21-16-9-10-18(13-15(16)17(19)20-2)12-14-7-5-4-6-8-14/h3-8H,1,9-13H2,2H3
InChIKeyQWLRMFONXAMFHI-UHFFFAOYSA-N
XLogP2.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-benzyl-3-hydroxy-2(5H)-oxopyrrole-4-carboxylate
CID 54677973
Benzenemethanaminium, N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-, chloride (1:1)
CID 94530
Dimethylaminoethyl acrylate benzyl chloride
CID 162073
3-[Benzyl-(2-Methoxycarbonyl-Ethyl)-Amino]-Propionic Acid Methyl Ester
CID 69926
N-benzyl-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 757690
Ethyl 2-(1-benzylpiperidin-4-ylidene)-2-cyanoacetate
CID 424752
2,4-dimethyl-N-[(4-methylphenyl)methyl]-6-oxopyran-3-carboxamide
CID 3388683
Cinnamic acid, 3-(diethylamino)propyl ester
CID 5368051
N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid nonyl ester
CID 10546275
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid methyl ester; oxalic acid
CID 10610375
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10785471

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate (CID 134840345) is methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate is C=CCOC1=C(C(=O)OC)CN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is QWLRMFONXAMFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-11-21-16-9-10-18(13-15(16)17(19)20-2)12-14-7-5-4-6-8-14/h3-8H,1,9-13H2,2H3.
What are the key properties of methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-prop-2-enoxy-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 134840345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).