methyl 2-(1-aminoethyl)pyridine-3-carboxylate

C9H12N2O2 — CID 105438637

IUPACmethyl 2-(1-aminoethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C(C)N
InChIInChI=1S/C9H12N2O2/c1-6(10)8-7(9(12)13-2)4-3-5-11-8/h3-6H,10H2,1-2H3
InChIKeyJQWRXFWYCDOZDH-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.89
Rot. Bonds2

About methyl 2-(1-aminoethyl)pyridine-3-carboxylate

methyl 2-(1-aminoethyl)pyridine-3-carboxylate (PubChem CID 105438637) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 2-(1-aminoethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-aminoethyl)pyridine-3-carboxylate
PubChem CID105438637
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 2-(1-aminoethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C(C)N
InChIInChI=1S/C9H12N2O2/c1-6(10)8-7(9(12)13-2)4-3-5-11-8/h3-6H,10H2,1-2H3
InChIKeyJQWRXFWYCDOZDH-UHFFFAOYSA-N
XLogP0.89
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-methylpyridine-3-carboxylate
CID 7015327
methanol;methyl 2-methylpyridine-3-carboxylate
CID 174704345
CID 87392386
CID 87392386
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
2-(difluoromethyl)pyridine-3-carboxylic acid;ethane;iodoform;methyl 2-(difluoromethyl)pyridine-3-carboxylate;molecular iodine
CID 159572524
2-[(1S)-1-aminoethyl]pyridin-3-ol
CID 96848333
methyl 2-[(3-fluoro-2-pyridinyl)-hydroxymethyl]benzoate
CID 176652584
methyl 2-(trimethylsilylamino)pyridine-3-carboxylate
CID 15121306
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
methyl 2-(1-methoxypropan-2-ylamino)pyridine-3-carboxylate
CID 60722314
methyl 2-(1-cyclohexylethylamino)pyridine-3-carboxylate
CID 62407549

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-aminoethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(1-aminoethyl)pyridine-3-carboxylate (CID 105438637) is methyl 2-(1-aminoethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(1-aminoethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(1-aminoethyl)pyridine-3-carboxylate is COC(=O)c1cccnc1C(C)N.
What is the InChIKey of methyl 2-(1-aminoethyl)pyridine-3-carboxylate?
The InChIKey is JQWRXFWYCDOZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(10)8-7(9(12)13-2)4-3-5-11-8/h3-6H,10H2,1-2H3.
What are the key properties of methyl 2-(1-aminoethyl)pyridine-3-carboxylate?
methyl 2-(1-aminoethyl)pyridine-3-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-aminoethyl)pyridine-3-carboxylate is sourced from PubChem (CID 105438637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).