(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid

C7H9NO6 — CID 57440863

IUPAC(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C7H9NO6/c9-5(10)3-1-4(6(11)12)8(2-3)7(13)14/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyBXOAORRUHBLISX-IMJSIDKUSA-N
MW203.15 g/mol
LogP-0.48
Rot. Bonds2

About (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid

(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid (PubChem CID 57440863) has the molecular formula C7H9NO6 and a molecular weight of 203.15 g/mol. Its IUPAC name is (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
PubChem CID57440863
Molecular FormulaC7H9NO6
Molecular Weight203.15 g/mol
Exact Mass203.04
IUPAC Name(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C7H9NO6/c9-5(10)3-1-4(6(11)12)8(2-3)7(13)14/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyBXOAORRUHBLISX-IMJSIDKUSA-N
XLogP-0.48
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylic acid
CID 153347204
1-phosphanylpyrrolidine-2,4-dicarboxylic acid
CID 134285736
4-piperidin-1-ylpyrrolidine-1,2-dicarboxylic acid
CID 139534258
4-(methylamino)pyrrolidine-1,2-dicarboxylic acid
CID 22181503
(2R,4R)-1-(2-acetamidoacetyl)pyrrolidine-2,4-dicarboxylic acid
CID 69133986
(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
CID 91519767
(2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylic acid
CID 170164416
(2R)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylic acid
CID 175571168
4-(dimethylamino)pyrrolidine-1,2-dicarboxylic acid
CID 76529635
(3R,5S)-5-(methylamino)pyrrolidine-1,3-dicarboxylic acid
CID 118495986
2,4-bis(methoxycarbonyl)pyrrolidine-1-carboxylic acid
CID 154464394
1-[(4R)-4-amino-5-carboxypentanoyl]pyrrolidine-2,4-dicarboxylic acid
CID 69489250

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid?
The IUPAC name of (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid (CID 57440863) is (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid.
What is the SMILES notation for (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid?
The canonical SMILES for (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid?
The InChIKey is BXOAORRUHBLISX-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H9NO6/c9-5(10)3-1-4(6(11)12)8(2-3)7(13)14/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1.
What are the key properties of (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid?
(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid has a molecular weight of 203.15 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid is sourced from PubChem (CID 57440863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).