5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid

C18H25N3O3 — CID 166430438

IUPAC5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESC#CCCC1(CCC(=O)NC2CC3CCC2CC3(C)C(=O)O)N=N1
InChIInChI=1S/C18H25N3O3/c1-3-4-8-18(20-21-18)9-7-15(22)19-14-10-13-6-5-12(14)11-17(13,2)16(23)24/h1,12-14H,4-11H2,2H3,(H,19,22)(H,23,24)
InChIKeyMYVFHRHLYUXWQN-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.74
Rot. Bonds7

About 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid

5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 166430438) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID166430438
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid
SMILESC#CCCC1(CCC(=O)NC2CC3CCC2CC3(C)C(=O)O)N=N1
InChIInChI=1S/C18H25N3O3/c1-3-4-8-18(20-21-18)9-7-15(22)19-14-10-13-6-5-12(14)11-17(13,2)16(23)24/h1,12-14H,4-11H2,2H3,(H,19,22)(H,23,24)
InChIKeyMYVFHRHLYUXWQN-UHFFFAOYSA-N
XLogP2.74
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,5S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 136589158
trans-(1R,3R)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 136589159
3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
CID 166428985
cis-(3R,4S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(triazol-1-yl)cyclopentane-1-carboxylic acid
CID 154810671
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide
CID 146152941
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)propanamide
CID 166428977
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 154788780
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
tert-butyl N-[3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-adamantyl]carbamate
CID 166423356

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid (CID 166430438) is 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid is C#CCCC1(CCC(=O)NC2CC3CCC2CC3(C)C(=O)O)N=N1.
What is the InChIKey of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MYVFHRHLYUXWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-3-4-8-18(20-21-18)9-7-15(22)19-14-10-13-6-5-12(14)11-17(13,2)16(23)24/h1,12-14H,4-11H2,2H3,(H,19,22)(H,23,24).
What are the key properties of 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid?
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-methylbicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 166430438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).