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

C12H18N2O4 — CID 106232545

IUPAC1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC#CC(CCC)NC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-5-8(4-2)13-12(18)14-7-9(15)6-10(14)11(16)17/h2,8-10,15H,3,5-7H2,1H3,(H,13,18)(H,16,17)
InChIKeyYDZTVAWYBQGSLU-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.02
Rot. Bonds4

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

1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 106232545) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID106232545
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC#CC(CCC)NC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-5-8(4-2)13-12(18)14-7-9(15)6-10(14)11(16)17/h2,8-10,15H,3,5-7H2,1H3,(H,13,18)(H,16,17)
InChIKeyYDZTVAWYBQGSLU-UHFFFAOYSA-N
XLogP0.02
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.02
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-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114418303
(2R)-1-(hex-1-yn-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106232425
(2S)-4-hydroxy-1-(octan-4-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 106020583
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
(2R,4R)-1-(heptan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999501
(2S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714817
(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713050
(2S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54955310
(2S,4S)-1-(1-ethylsulfanylpropan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104869130
(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

Frequently Asked Questions

What is the IUPAC name of 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 106232545) is 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is C#CC(CCC)NC(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YDZTVAWYBQGSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-5-8(4-2)13-12(18)14-7-9(15)6-10(14)11(16)17/h2,8-10,15H,3,5-7H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hex-1-yn-3-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106232545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).