(2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid

C13H22N2O4 — CID 106980719

IUPAC(2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C1(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CCNC1
InChIInChI=1S/C13H22N2O4/c1-8(2)13(3-4-14-7-13)12(19)15-6-9(16)5-10(15)11(17)18/h8-10,14,16H,3-7H2,1-2H3,(H,17,18)/t9-,10+,13?/m1/s1
InChIKeyCJFOLJBJZUBTKS-GDVCOKDOSA-N
MW270.33 g/mol
LogP-0.33
Rot. Bonds3

About (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 106980719) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID106980719
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)C1(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CCNC1
InChIInChI=1S/C13H22N2O4/c1-8(2)13(3-4-14-7-13)12(19)15-6-9(16)5-10(15)11(17)18/h8-10,14,16H,3-7H2,1-2H3,(H,17,18)/t9-,10+,13?/m1/s1
InChIKeyCJFOLJBJZUBTKS-GDVCOKDOSA-N
XLogP-0.33
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-propan-2-ylpyrrolidine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 106980256
4-hydroxy-1-(1-methylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 106826144
(3-hydroxypyrrolidin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106980620
(2R,4R)-4-hydroxy-1-(2-methylpiperidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 113430852
(3,4-dimethylpyrrolidin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106980906
(2S,4R)-1-(1-aminocyclohexanecarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844209
(3,4-dimethoxypyrrolidin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106981410
(2S,4S)-1-(6-azaspiro[2.5]octane-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712851
(4-hydroxy-3-methylpiperidin-1-yl)-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 106981349
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(3-propan-2-ylpyrrolidin-3-yl)methanone
CID 107217784
(2S,4S)-4-hydroxy-1-[methyl(3-methylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713740
(2S,4S)-1-[1-(aminomethyl)cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 115453405

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 106980719) is (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid is CC(C)C1(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)CCNC1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CJFOLJBJZUBTKS-GDVCOKDOSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-8(2)13(3-4-14-7-13)12(19)15-6-9(16)5-10(15)11(17)18/h8-10,14,16H,3-7H2,1-2H3,(H,17,18)/t9-,10+,13?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of -0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-(3-propan-2-ylpyrrolidine-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106980719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).