(3S)-3-azaniumyl-4-pyridin-4-ylbutanoate

C9H12N2O2 — CID 7021913

IUPAC(3S)-3-azaniumyl-4-pyridin-4-ylbutanoate
SMILES[NH3+][C@H](CC(=O)[O-])Cc1ccncc1
InChIInChI=1S/C9H12N2O2/c10-8(6-9(12)13)5-7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1
InChIKeyHPMMXBBRJNNDBV-QMMMGPOBSA-N
MW180.21 g/mol
LogP-1.63
Rot. Bonds4

About (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate

(3S)-3-azaniumyl-4-pyridin-4-ylbutanoate (PubChem CID 7021913) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-4-pyridin-4-ylbutanoate
PubChem CID7021913
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(3S)-3-azaniumyl-4-pyridin-4-ylbutanoate
SMILES[NH3+][C@H](CC(=O)[O-])Cc1ccncc1
InChIInChI=1S/C9H12N2O2/c10-8(6-9(12)13)5-7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1
InChIKeyHPMMXBBRJNNDBV-QMMMGPOBSA-N
XLogP-1.63
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 ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate?
The IUPAC name of (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate (CID 7021913) is (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate.
What is the SMILES notation for (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate?
The canonical SMILES for (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate is [NH3+][C@H](CC(=O)[O-])Cc1ccncc1.
What is the InChIKey of (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate?
The InChIKey is HPMMXBBRJNNDBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-8(6-9(12)13)5-7-1-3-11-4-2-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate?
(3S)-3-azaniumyl-4-pyridin-4-ylbutanoate has a molecular weight of 180.21 g/mol, XLogP of -1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-4-pyridin-4-ylbutanoate is sourced from PubChem (CID 7021913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).