(3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate

C8H10N2O3 — CID 27282509

IUPAC(3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate
SMILES[NH3+][C@@H](CC(=O)[O-])C(=O)c1cc[nH]c1
InChIInChI=1S/C8H10N2O3/c9-6(3-7(11)12)8(13)5-1-2-10-4-5/h1-2,4,6,10H,3,9H2,(H,11,12)/t6-/m0/s1
InChIKeyAJXHRMCHEBMTGM-LURJTMIESA-N
MW182.18 g/mol
LogP-2.05
Rot. Bonds4

About (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate

(3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate (PubChem CID 27282509) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate
PubChem CID27282509
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name(3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate
SMILES[NH3+][C@@H](CC(=O)[O-])C(=O)c1cc[nH]c1
InChIInChI=1S/C8H10N2O3/c9-6(3-7(11)12)8(13)5-1-2-10-4-5/h1-2,4,6,10H,3,9H2,(H,11,12)/t6-/m0/s1
InChIKeyAJXHRMCHEBMTGM-LURJTMIESA-N
XLogP-2.05
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate?
The IUPAC name of (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate (CID 27282509) is (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate.
What is the SMILES notation for (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate?
The canonical SMILES for (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate is [NH3+][C@@H](CC(=O)[O-])C(=O)c1cc[nH]c1.
What is the InChIKey of (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate?
The InChIKey is AJXHRMCHEBMTGM-LURJTMIESA-N. The full InChI is InChI=1S/C8H10N2O3/c9-6(3-7(11)12)8(13)5-1-2-10-4-5/h1-2,4,6,10H,3,9H2,(H,11,12)/t6-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate?
(3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate has a molecular weight of 182.18 g/mol, XLogP of -2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-4-oxo-4-(1H-pyrrol-3-yl)butanoate is sourced from PubChem (CID 27282509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).