(2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate

C8H14N2O4 — CID 7408094

IUPAC(2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate
SMILES[NH3+][C@@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C8H14N2O4/c9-5(4-11)7(12)10-3-1-2-6(10)8(13)14/h5-6,11H,1-4,9H2,(H,13,14)/t5-,6-/m0/s1
InChIKeyWBAXJMCUFIXCNI-WDSKDSINSA-N
MW202.21 g/mol
LogP-3.67
Rot. Bonds3

About (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate

(2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate (PubChem CID 7408094) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate
PubChem CID7408094
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name(2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate
SMILES[NH3+][C@@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C8H14N2O4/c9-5(4-11)7(12)10-3-1-2-6(10)8(13)14/h5-6,11H,1-4,9H2,(H,13,14)/t5-,6-/m0/s1
InChIKeyWBAXJMCUFIXCNI-WDSKDSINSA-N
XLogP-3.67
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-3.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate (CID 7408094) is (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate is [NH3+][C@@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is WBAXJMCUFIXCNI-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N2O4/c9-5(4-11)7(12)10-3-1-2-6(10)8(13)14/h5-6,11H,1-4,9H2,(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate?
(2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 202.21 g/mol, XLogP of -3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7408094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).