(2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid

C9H13NO6 — CID 22799644

IUPAC(2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C(=O)O)C(=O)N1CCC(O)[C@H]1C(=O)O
InChIInChI=1S/C9H13NO6/c1-4(8(13)14)7(12)10-3-2-5(11)6(10)9(15)16/h4-6,11H,2-3H2,1H3,(H,13,14)(H,15,16)/t4?,5?,6-/m0/s1
InChIKeyAGBODJNRZHZIEC-WRVKLSGPSA-N
MW231.20 g/mol
LogP-1.25
Rot. Bonds3

About (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 22799644) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID22799644
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name(2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C(=O)O)C(=O)N1CCC(O)[C@H]1C(=O)O
InChIInChI=1S/C9H13NO6/c1-4(8(13)14)7(12)10-3-2-5(11)6(10)9(15)16/h4-6,11H,2-3H2,1H3,(H,13,14)(H,15,16)/t4?,5?,6-/m0/s1
InChIKeyAGBODJNRZHZIEC-WRVKLSGPSA-N
XLogP-1.25
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid (CID 22799644) is (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid is CC(C(=O)O)C(=O)N1CCC(O)[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is AGBODJNRZHZIEC-WRVKLSGPSA-N. The full InChI is InChI=1S/C9H13NO6/c1-4(8(13)14)7(12)10-3-2-5(11)6(10)9(15)16/h4-6,11H,2-3H2,1H3,(H,13,14)(H,15,16)/t4?,5?,6-/m0/s1.
What are the key properties of (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of -1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-carboxypropanoyl)-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22799644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).