1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid

C14H19N3O3 — CID 154787644

IUPAC1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCCCC2C(=O)O)N=N1
InChIInChI=1S/C14H19N3O3/c1-2-3-8-14(15-16-14)9-7-12(18)17-10-5-4-6-11(17)13(19)20/h1,11H,3-10H2,(H,19,20)
InChIKeyPYQQXKJQXYLRSU-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.81
Rot. Bonds6

About 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 154787644) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
PubChem CID154787644
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCCCC2C(=O)O)N=N1
InChIInChI=1S/C14H19N3O3/c1-2-3-8-14(15-16-14)9-7-12(18)17-10-5-4-6-11(17)13(19)20/h1,11H,3-10H2,(H,19,20)
InChIKeyPYQQXKJQXYLRSU-UHFFFAOYSA-N
XLogP1.81
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 167966338
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
3-(3-but-3-ynyldiazirin-3-yl)-1-(7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 167776428
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]pyrrolidin-2-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 167890682
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-2-carboxamide
CID 167787833
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
1-(3-aminopropanoyl)azepane-2-carboxylic acid
CID 64564266
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid (CID 154787644) is 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid is C#CCCC1(CCC(=O)N2CCCCC2C(=O)O)N=N1.
What is the InChIKey of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is PYQQXKJQXYLRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-3-8-14(15-16-14)9-7-12(18)17-10-5-4-6-11(17)13(19)20/h1,11H,3-10H2,(H,19,20).
What are the key properties of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid?
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 154787644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).