benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate

C17H20ClNO3 — CID 11034607

IUPACbenzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC1=CC(=O)CC(CCCCl)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20ClNO3/c1-13-10-16(20)11-15(8-5-9-18)19(13)17(21)22-12-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3
InChIKeyTUCQTGAKZYGWCE-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.89
Rot. Bonds5

About benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate

benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 11034607) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID11034607
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namebenzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC1=CC(=O)CC(CCCCl)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20ClNO3/c1-13-10-16(20)11-15(8-5-9-18)19(13)17(21)22-12-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3
InChIKeyTUCQTGAKZYGWCE-UHFFFAOYSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985
benzyl (2R)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333984
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
CID 59837887
benzyl 2-(3-hydroxypropyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate;benzyl 4-oxo-2-prop-2-enyl-2,3-dihydroquinoline-1-carboxylate
CID 158314464
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
benzyl (1R,5S,7S)-7-(2-chloroethyl)-6-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11808981
benzyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-6-[3-tri(propan-2-yl)silyloxypropyl]-2,3-dihydropyridine-1-carboxylate
CID 46894526

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate (CID 11034607) is benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate is CC1=CC(=O)CC(CCCCl)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is TUCQTGAKZYGWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-13-10-16(20)11-15(8-5-9-18)19(13)17(21)22-12-14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3.
What are the key properties of benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate?
benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 321.80 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-chloropropyl)-6-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 11034607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).