3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid

C14H22N2O3 — CID 113477996

IUPAC3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid
SMILESC#CCC(CC)NC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C14H22N2O3/c1-3-5-12(4-2)15-14(19)16-9-8-11(10-16)6-7-13(17)18/h1,11-12H,4-10H2,2H3,(H,15,19)(H,17,18)
InChIKeySVDQQGPUGXMQSF-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.68
Rot. Bonds6

About 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid

3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid (PubChem CID 113477996) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid
PubChem CID113477996
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid
SMILESC#CCC(CC)NC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C14H22N2O3/c1-3-5-12(4-2)15-14(19)16-9-8-11(10-16)6-7-13(17)18/h1,11-12H,4-10H2,2H3,(H,15,19)(H,17,18)
InChIKeySVDQQGPUGXMQSF-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 106232462
3-[1-(hexan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62199708
3-[1-[1-(dimethylamino)propan-2-ylcarbamoyl]piperidin-3-yl]propanoic acid
CID 82938050
3-[1-[(2S)-2-aminopentanoyl]pyrrolidin-3-yl]propanoic acid
CID 103870649
(2R)-2-[(3-propylpyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567557
3-[1-[(2,6-dimethylpiperidin-1-yl)carbamoyl]pyrrolidin-3-yl]propanoic acid
CID 83017879
(2S,3R)-3-hydroxy-2-[(3-propylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 104966563
3-[1-(2-propan-2-yloxyethylcarbamoyl)pyrrolidin-3-yl]propanoic acid
CID 104763771
2-cyclopropyl-N-hex-5-yn-3-ylacetamide
CID 115647127
(3S)-1-(hexan-3-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81125361
3-[1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]propanoic acid
CID 62210820
3-[1-(propylcarbamoyl)piperidin-3-yl]propanoic acid
CID 55135166

Frequently Asked Questions

What is the IUPAC name of 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid (CID 113477996) is 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid is C#CCC(CC)NC(=O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
The InChIKey is SVDQQGPUGXMQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-5-12(4-2)15-14(19)16-9-8-11(10-16)6-7-13(17)18/h1,11-12H,4-10H2,2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid?
3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(hex-5-yn-3-ylcarbamoyl)pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 113477996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).