2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate

C7H12N2O3 — CID 7408076

IUPAC2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKeyRNKSNIBMTUYWSH-YFKPBYRVSA-N
MW172.18 g/mol
LogP-3.42
Rot. Bonds3

About 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate

2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate (PubChem CID 7408076) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate
PubChem CID7408076
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKeyRNKSNIBMTUYWSH-YFKPBYRVSA-N
XLogP-3.42
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-3.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate 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 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate?
The IUPAC name of 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate (CID 7408076) is 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate.
What is the SMILES notation for 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate?
The canonical SMILES for 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate is O=C([O-])CNC(=O)[C@@H]1CCC[NH2+]1.
What is the InChIKey of 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate?
The InChIKey is RNKSNIBMTUYWSH-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1.
What are the key properties of 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate?
2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate has a molecular weight of 172.18 g/mol, XLogP of -3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]acetate is sourced from PubChem (CID 7408076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).