(2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate

C9H12N2O2 — CID 42079758

IUPAC(2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate
SMILES[NH3+]C[C@@H](Cc1ccncc1)C(=O)[O-]
InChIInChI=1S/C9H12N2O2/c10-6-8(9(12)13)5-7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m1/s1
InChIKeyZPZJQJPAGXPTPY-MRVPVSSYSA-N
MW180.21 g/mol
LogP-1.77
Rot. Bonds4

About (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate

(2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate (PubChem CID 42079758) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Name(2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate
PubChem CID42079758
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate
SMILES[NH3+]C[C@@H](Cc1ccncc1)C(=O)[O-]
InChIInChI=1S/C9H12N2O2/c10-6-8(9(12)13)5-7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m1/s1
InChIKeyZPZJQJPAGXPTPY-MRVPVSSYSA-N
XLogP-1.77
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373
(3S)-3-azaniumyl-4-pyridin-4-ylbutanoate
CID 7021913
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
(2R)-1-pyridin-4-ylbutan-2-ol
CID 94470888
(2S)-1-pyridin-4-ylpropan-2-ol
CID 94470889
(3S)-3-amino-2-oxo-4-pyridin-4-ylbutanoic acid
CID 169109798
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
pyridin-4-ylmethylazanium
CID 3822501
4-hydroxy-5-pyridin-4-ylpent-1-en-3-one
CID 174254613
3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid
CID 83136840

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate?
The IUPAC name of (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate (CID 42079758) is (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate.
What is the SMILES notation for (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate?
The canonical SMILES for (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate is [NH3+]C[C@@H](Cc1ccncc1)C(=O)[O-].
What is the InChIKey of (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate?
The InChIKey is ZPZJQJPAGXPTPY-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-6-8(9(12)13)5-7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m1/s1.
What are the key properties of (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate?
(2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate has a molecular weight of 180.21 g/mol, XLogP of -1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azaniumylmethyl)-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 42079758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).