1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid

C15H21N3O3 — CID 154788780

IUPAC1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCC(C)(C(=O)O)CC2)N=N1
InChIInChI=1S/C15H21N3O3/c1-3-4-6-15(16-17-15)7-5-12(19)18-10-8-14(2,9-11-18)13(20)21/h1H,4-11H2,2H3,(H,20,21)
InChIKeyZNWHBJDYOHFQCA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds6

About 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid

1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 154788780) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID154788780
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid
SMILESC#CCCC1(CCC(=O)N2CCC(C)(C(=O)O)CC2)N=N1
InChIInChI=1S/C15H21N3O3/c1-3-4-6-15(16-17-15)7-5-12(19)18-10-8-14(2,9-11-18)13(20)21/h1H,4-11H2,2H3,(H,20,21)
InChIKeyZNWHBJDYOHFQCA-UHFFFAOYSA-N
XLogP2.06
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
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

3-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 166409533
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]propan-1-one
CID 167822589
3-(3-but-3-ynyldiazirin-3-yl)-1-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)propan-1-one
CID 146152975
tert-butyl 2-[8-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
CID 166423353
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 154769464
1-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]pyrazole-3-carboxylic acid
CID 136574159
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
4-methyl-1-pentanoylpiperidine-4-carboxylic acid
CID 63123206
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-propan-2-ylpyrrolidine-3-carboxylic acid
CID 167966338
(2S,4S)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167800233
1-(4,4-dimethylpentanoyl)-4-methylpiperidine-4-carboxylic acid
CID 113354340

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid (CID 154788780) is 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid is C#CCCC1(CCC(=O)N2CCC(C)(C(=O)O)CC2)N=N1.
What is the InChIKey of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is ZNWHBJDYOHFQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-4-6-15(16-17-15)7-5-12(19)18-10-8-14(2,9-11-18)13(20)21/h1H,4-11H2,2H3,(H,20,21).
What are the key properties of 1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid?
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.06, 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]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 154788780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).