1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid

C12H18N2O3 — CID 107071685

IUPAC1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
SMILESC#CCCNC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-3-4-7-13-12(17)14-8-5-6-9(2)10(14)11(15)16/h1,9-10H,4-8H2,2H3,(H,13,17)(H,15,16)
InChIKeyUQOVQLSRTOEGBW-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.90
Rot. Bonds3

About 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid

1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107071685) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107071685
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
SMILESC#CCCNC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-3-4-7-13-12(17)14-8-5-6-9(2)10(14)11(15)16/h1,9-10H,4-8H2,2H3,(H,13,17)(H,15,16)
InChIKeyUQOVQLSRTOEGBW-UHFFFAOYSA-N
XLogP0.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(2-methylsulfanylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071675
3-methyl-1-(2-methylsulfinylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071882
1-(hexylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071691
3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid
CID 107071676
3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 107071880
1-[3-(methanesulfonamido)propylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 106340278
3-methyl-1-[(2-methylcyclopentyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 107419814
3-methyl-1-[2-(2-methylpropoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 107071924
3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid
CID 107069872
3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071782
3-methyl-1-(2-thiophen-3-ylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071458
3-methyl-1-(3-pyrazol-1-ylpropylcarbamoyl)piperidine-2-carboxylic acid
CID 107071854

Frequently Asked Questions

What is the IUPAC name of 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid (CID 107071685) is 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid is C#CCCNC(=O)N1CCCC(C)C1C(=O)O.
What is the InChIKey of 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is UQOVQLSRTOEGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-4-7-13-12(17)14-8-5-6-9(2)10(14)11(15)16/h1,9-10H,4-8H2,2H3,(H,13,17)(H,15,16).
What are the key properties of 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid?
1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107071685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).