methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate

C8H13NO3 — CID 130287380

IUPACmethyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCOC(=O)C1=NCC(CO)CC1
InChIInChI=1S/C8H13NO3/c1-12-8(11)7-3-2-6(5-10)4-9-7/h6,10H,2-5H2,1H3
InChIKeyMSMHARCZOAHEEH-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.00
Rot. Bonds2

About methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate

methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate (PubChem CID 130287380) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate
PubChem CID130287380
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCOC(=O)C1=NCC(CO)CC1
InChIInChI=1S/C8H13NO3/c1-12-8(11)7-3-2-6(5-10)4-9-7/h6,10H,2-5H2,1H3
InChIKeyMSMHARCZOAHEEH-UHFFFAOYSA-N
XLogP0.00
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate (CID 130287380) is methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate is COC(=O)C1=NCC(CO)CC1.
What is the InChIKey of methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
The InChIKey is MSMHARCZOAHEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-12-8(11)7-3-2-6(5-10)4-9-7/h6,10H,2-5H2,1H3.
What are the key properties of methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate?
methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-6-carboxylate is sourced from PubChem (CID 130287380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).