(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid

C7H8N2O4 — CID 91519767

IUPAC(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
SMILESN#C[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C7H8N2O4/c8-2-4-1-5(6(10)11)9(3-4)7(12)13/h4-5H,1,3H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1
InChIKeyJCINQOYGBLWVGB-UHNVWZDZSA-N
MW184.15 g/mol
LogP-0.04
Rot. Bonds1

About (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid

(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid (PubChem CID 91519767) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
PubChem CID91519767
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
SMILESN#C[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1
InChIInChI=1S/C7H8N2O4/c8-2-4-1-5(6(10)11)9(3-4)7(12)13/h4-5H,1,3H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1
InChIKeyJCINQOYGBLWVGB-UHNVWZDZSA-N
XLogP-0.04
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842641
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640
(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036337
(2S,4S)-pyrrolidine-1,2,4-tricarboxylic acid
CID 57440863
4-(methylamino)pyrrolidine-1,2-dicarboxylic acid
CID 22181503
(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
4-(2-fluoroethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 139666877
4-piperidin-1-ylpyrrolidine-1,2-dicarboxylic acid
CID 139534258
(2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylic acid
CID 153347204
(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid
CID 118383825

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid (CID 91519767) is (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid is N#C[C@H]1C[C@@H](C(=O)O)N(C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid?
The InChIKey is JCINQOYGBLWVGB-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H8N2O4/c8-2-4-1-5(6(10)11)9(3-4)7(12)13/h4-5H,1,3H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1.
What are the key properties of (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid?
(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 91519767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).