3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid

C9H14N2O2 — CID 163676552

IUPAC3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C1=CCNC=C1
InChIInChI=1S/C9H14N2O2/c1-11(7-4-9(12)13)8-2-5-10-6-3-8/h2-3,5,10H,4,6-7H2,1H3,(H,12,13)
InChIKeyJHEPOJAVYIXJJZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.39
Rot. Bonds4

About 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid

3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid (PubChem CID 163676552) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid
PubChem CID163676552
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C1=CCNC=C1
InChIInChI=1S/C9H14N2O2/c1-11(7-4-9(12)13)8-2-5-10-6-3-8/h2-3,5,10H,4,6-7H2,1H3,(H,12,13)
InChIKeyJHEPOJAVYIXJJZ-UHFFFAOYSA-N
XLogP0.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid?
The IUPAC name of 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid (CID 163676552) is 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid is CN(CCC(=O)O)C1=CCNC=C1.
What is the InChIKey of 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid?
The InChIKey is JHEPOJAVYIXJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-11(7-4-9(12)13)8-2-5-10-6-3-8/h2-3,5,10H,4,6-7H2,1H3,(H,12,13).
What are the key properties of 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid?
3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid has a molecular weight of 182.22 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydropyridin-4-yl(methyl)amino]propanoic acid is sourced from PubChem (CID 163676552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).