2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate

C7H12N2O4 — CID 11902894

IUPAC2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1
InChIInChI=1S/C7H12N2O4/c10-4-1-5(8-2-4)7(13)9-3-6(11)12/h4-5,8,10H,1-3H2,(H,9,13)(H,11,12)/t4-,5+/m1/s1
InChIKeyWFDSWNXTPKLLOT-UHNVWZDZSA-N
MW188.18 g/mol
LogP-4.45
Rot. Bonds3

About 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate

2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate (PubChem CID 11902894) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate
PubChem CID11902894
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1
InChIInChI=1S/C7H12N2O4/c10-4-1-5(8-2-4)7(13)9-3-6(11)12/h4-5,8,10H,1-3H2,(H,9,13)(H,11,12)/t4-,5+/m1/s1
InChIKeyWFDSWNXTPKLLOT-UHNVWZDZSA-N
XLogP-4.45
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-4.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate?
The IUPAC name of 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate (CID 11902894) is 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate.
What is the SMILES notation for 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate?
The canonical SMILES for 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate is O=C([O-])CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1.
What is the InChIKey of 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate?
The InChIKey is WFDSWNXTPKLLOT-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H12N2O4/c10-4-1-5(8-2-4)7(13)9-3-6(11)12/h4-5,8,10H,1-3H2,(H,9,13)(H,11,12)/t4-,5+/m1/s1.
What are the key properties of 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate?
2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate has a molecular weight of 188.18 g/mol, XLogP of -4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carbonyl]amino]acetate is sourced from PubChem (CID 11902894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).