methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate

C12H15ClN2O4 — CID 10708384

IUPACmethyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(C)[C@H](N2C(=O)CCC2=O)[C@@H](Cl)C1
InChIInChI=1S/C12H15ClN2O4/c1-14-6-7(12(18)19-2)5-8(13)11(14)15-9(16)3-4-10(15)17/h6,8,11H,3-5H2,1-2H3/t8-,11+/m0/s1
InChIKeyVLWHPUYXADKVIE-GZMMTYOYSA-N
MW286.72 g/mol
LogP0.46
Rot. Bonds2

About methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate

methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate (PubChem CID 10708384) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
PubChem CID10708384
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Namemethyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(C)[C@H](N2C(=O)CCC2=O)[C@@H](Cl)C1
InChIInChI=1S/C12H15ClN2O4/c1-14-6-7(12(18)19-2)5-8(13)11(14)15-9(16)3-4-10(15)17/h6,8,11H,3-5H2,1-2H3/t8-,11+/m0/s1
InChIKeyVLWHPUYXADKVIE-GZMMTYOYSA-N
XLogP0.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate (CID 10708384) is methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CN(C)[C@H](N2C(=O)CCC2=O)[C@@H](Cl)C1.
What is the InChIKey of methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is VLWHPUYXADKVIE-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-14-6-7(12(18)19-2)5-8(13)11(14)15-9(16)3-4-10(15)17/h6,8,11H,3-5H2,1-2H3/t8-,11+/m0/s1.
What are the key properties of methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 286.72 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 10708384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).