benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate

C18H21NO5 — CID 15406347

IUPACbenzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate
SMILESCCC[C@@H]1[C@@H](OC(C)=O)C(=O)C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-3-7-15-17(24-13(2)20)16(21)10-11-19(15)18(22)23-12-14-8-5-4-6-9-14/h4-6,8-11,15,17H,3,7,12H2,1-2H3/t15-,17-/m1/s1
InChIKeyHXGJFQHMGNJEML-NVXWUHKLSA-N
MW331.37 g/mol
LogP2.82
Rot. Bonds5

About benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate

benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 15406347) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate
PubChem CID15406347
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namebenzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate
SMILESCCC[C@@H]1[C@@H](OC(C)=O)C(=O)C=CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-3-7-15-17(24-13(2)20)16(21)10-11-19(15)18(22)23-12-14-8-5-4-6-9-14/h4-6,8-11,15,17H,3,7,12H2,1-2H3/t15-,17-/m1/s1
InChIKeyHXGJFQHMGNJEML-NVXWUHKLSA-N
XLogP2.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate
CID 139381248
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl acetate;dodecane
CID 138609592
benzyl acetate
CID 8785
dibenzyl 2,5-dioxo-3,6-bis(3-oxobutyl)piperazine-1,4-dicarboxylate
CID 59837887
benzyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 91755235
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
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;molecular nitrogen
CID 174861862
benzyl (1R,5R,7S)-7-acetyloxy-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 101390486
benzyl 4-acetyloxypyrazolidine-1-carboxylate
CID 71102749

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate (CID 15406347) is benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate is CCC[C@@H]1[C@@H](OC(C)=O)C(=O)C=CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is HXGJFQHMGNJEML-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-7-15-17(24-13(2)20)16(21)10-11-19(15)18(22)23-12-14-8-5-4-6-9-14/h4-6,8-11,15,17H,3,7,12H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate?
benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 15406347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).