methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate

C8H13NO4 — CID 10607616

IUPACmethyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(C)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H13NO4/c1-9-4-5(8(12)13-2)3-6(10)7(9)11/h4,6-7,10-11H,3H2,1-2H3/t6-,7-/m0/s1
InChIKeyJENFEKNRLZAIEO-BQBZGAKWSA-N
MW187.19 g/mol
LogP-0.94
Rot. Bonds1

About methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate

methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate (PubChem CID 10607616) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
PubChem CID10607616
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=CN(C)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H13NO4/c1-9-4-5(8(12)13-2)3-6(10)7(9)11/h4,6-7,10-11H,3H2,1-2H3/t6-,7-/m0/s1
InChIKeyJENFEKNRLZAIEO-BQBZGAKWSA-N
XLogP-0.94
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate (CID 10607616) is methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=CN(C)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is JENFEKNRLZAIEO-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13NO4/c1-9-4-5(8(12)13-2)3-6(10)7(9)11/h4,6-7,10-11H,3H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 187.19 g/mol, XLogP of -0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2,3-dihydroxy-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 10607616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).