1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C10H14N2O4 — CID 114418303

IUPAC1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC#CC(C)NC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-3-6(2)11-10(16)12-5-7(13)4-8(12)9(14)15/h1,6-8,13H,4-5H2,2H3,(H,11,16)(H,14,15)
InChIKeyJRGWECDSJITEFH-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.76
Rot. Bonds2

About 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114418303) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114418303
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC#CC(C)NC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-3-6(2)11-10(16)12-5-7(13)4-8(12)9(14)15/h1,6-8,13H,4-5H2,2H3,(H,11,16)(H,14,15)
InChIKeyJRGWECDSJITEFH-UHFFFAOYSA-N
XLogP-0.76
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106232545
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714663
4-hydroxy-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61198027
(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713050
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(2S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54955310
(2S,4R)-1-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 82939026
(2S,4R)-1-(1-cyclopropylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63995741
(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113493669
(2R,4R)-1-(heptan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999501
(2S,4R)-4-hydroxy-1-[1-(4-methylphenyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63844244

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 114418303) is 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is C#CC(C)NC(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JRGWECDSJITEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-6(2)11-10(16)12-5-7(13)4-8(12)9(14)15/h1,6-8,13H,4-5H2,2H3,(H,11,16)(H,14,15).
What are the key properties of 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114418303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).