methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate

C10H17NO3 — CID 99110277

IUPACmethyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCCOC1=N[C@@H](C)CC[C@H]1C(=O)OC
InChIInChI=1S/C10H17NO3/c1-4-14-9-8(10(12)13-3)6-5-7(2)11-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyUMSHZHPTTJPKCP-JGVFFNPUSA-N
MW199.25 g/mol
LogP1.39
Rot. Bonds2

About methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate

methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate (PubChem CID 99110277) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate
PubChem CID99110277
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate
SMILESCCOC1=N[C@@H](C)CC[C@H]1C(=O)OC
InChIInChI=1S/C10H17NO3/c1-4-14-9-8(10(12)13-3)6-5-7(2)11-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyUMSHZHPTTJPKCP-JGVFFNPUSA-N
XLogP1.39
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate (CID 99110277) is methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate is CCOC1=N[C@@H](C)CC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate?
The InChIKey is UMSHZHPTTJPKCP-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-14-9-8(10(12)13-3)6-5-7(2)11-9/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate?
methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-6-ethoxy-2-methyl-2,3,4,5-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 99110277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).