(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

C10H15NO4 — CID 90885660

IUPAC(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=CC[C@H](C)N(C(=O)O)C1
InChIInChI=1S/C10H15NO4/c1-3-15-9(12)8-5-4-7(2)11(6-8)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyGMVCLYFKVDOCDL-ZETCQYMHSA-N
MW213.23 g/mol
LogP1.25
Rot. Bonds2

About (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 90885660) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID90885660
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCCOC(=O)C1=CC[C@H](C)N(C(=O)O)C1
InChIInChI=1S/C10H15NO4/c1-3-15-9(12)8-5-4-7(2)11(6-8)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyGMVCLYFKVDOCDL-ZETCQYMHSA-N
XLogP1.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 90885660) is (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is CCOC(=O)C1=CC[C@H](C)N(C(=O)O)C1.
What is the InChIKey of (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is GMVCLYFKVDOCDL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-15-9(12)8-5-4-7(2)11(6-8)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 213.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 90885660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).