methyl (2S)-3-amino-2-pyridin-3-ylpropanoate

C9H12N2O2 — CID 57242808

IUPACmethyl (2S)-3-amino-2-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@H](CN)c1cccnc1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)8(5-10)7-3-2-4-11-6-7/h2-4,6,8H,5,10H2,1H3/t8-/m1/s1
InChIKeyWFBWCAIGYAPVHB-MRVPVSSYSA-N
MW180.21 g/mol
LogP0.30
Rot. Bonds3

About methyl (2S)-3-amino-2-pyridin-3-ylpropanoate

methyl (2S)-3-amino-2-pyridin-3-ylpropanoate (PubChem CID 57242808) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-pyridin-3-ylpropanoate
PubChem CID57242808
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl (2S)-3-amino-2-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@H](CN)c1cccnc1
InChIInChI=1S/C9H12N2O2/c1-13-9(12)8(5-10)7-3-2-4-11-6-7/h2-4,6,8H,5,10H2,1H3/t8-/m1/s1
InChIKeyWFBWCAIGYAPVHB-MRVPVSSYSA-N
XLogP0.30
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-2-pyridin-3-ylpropanoate;dihydrochloride
CID 19697901
3-amino-N-methyl-2-pyridin-3-ylpropanamide
CID 119030789
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 3-piperidin-1-yl-2-pyridin-3-ylpropanoate
CID 117241306
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
methyl 3-(2-methylphenoxy)-2-pyridin-3-ylpropanoate
CID 117241320
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 115353559
4-methyl-2-pyridin-3-ylpentanamide
CID 68724697
methyl 9-amino-9-oxo-8-pyridin-3-ylnonanoate
CID 10333786
methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 81404347
methyl 2-(cyclopropylamino)-2-pyridin-3-ylacetate
CID 60795276

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-pyridin-3-ylpropanoate?
The IUPAC name of methyl (2S)-3-amino-2-pyridin-3-ylpropanoate (CID 57242808) is methyl (2S)-3-amino-2-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (2S)-3-amino-2-pyridin-3-ylpropanoate is COC(=O)[C@H](CN)c1cccnc1.
What is the InChIKey of methyl (2S)-3-amino-2-pyridin-3-ylpropanoate?
The InChIKey is WFBWCAIGYAPVHB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)8(5-10)7-3-2-4-11-6-7/h2-4,6,8H,5,10H2,1H3/t8-/m1/s1.
What are the key properties of methyl (2S)-3-amino-2-pyridin-3-ylpropanoate?
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate has a molecular weight of 180.21 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-pyridin-3-ylpropanoate is sourced from PubChem (CID 57242808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).