dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

C9H13NO4 — CID 11127266

IUPACdimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC=CN1C(=O)OC
InChIInChI=1S/C9H13NO4/c1-13-8(11)7-5-3-4-6-10(7)9(12)14-2/h4,6-7H,3,5H2,1-2H3/t7-/m0/s1
InChIKeyXCILQSXNACZABQ-ZETCQYMHSA-N
MW199.21 g/mol
LogP0.90
Rot. Bonds1

About dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate

dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 11127266) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID11127266
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namedimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC=CN1C(=O)OC
InChIInChI=1S/C9H13NO4/c1-13-8(11)7-5-3-4-6-10(7)9(12)14-2/h4,6-7H,3,5H2,1-2H3/t7-/m0/s1
InChIKeyXCILQSXNACZABQ-ZETCQYMHSA-N
XLogP0.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate (CID 11127266) is dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is COC(=O)[C@@H]1CCC=CN1C(=O)OC.
What is the InChIKey of dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is XCILQSXNACZABQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO4/c1-13-8(11)7-5-3-4-6-10(7)9(12)14-2/h4,6-7H,3,5H2,1-2H3/t7-/m0/s1.
What are the key properties of dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate?
dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 199.21 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-3,4-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 11127266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).