3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid

C13H20N2O3 — CID 107071880

IUPAC3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid
SMILESC#CCC(C)NC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-4-6-10(3)14-13(18)15-8-5-7-9(2)11(15)12(16)17/h1,9-11H,5-8H2,2-3H3,(H,14,18)(H,16,17)
InChIKeyYMWSICZSIPPZIC-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.29
Rot. Bonds3

About 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid

3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid (PubChem CID 107071880) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid
PubChem CID107071880
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid
SMILESC#CCC(C)NC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C13H20N2O3/c1-4-6-10(3)14-13(18)15-8-5-7-9(2)11(15)12(16)17/h1,9-11H,5-8H2,2-3H3,(H,14,18)(H,16,17)
InChIKeyYMWSICZSIPPZIC-UHFFFAOYSA-N
XLogP1.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.29
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-methyl-1-(1-methylsulfinylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 107071891
1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071685
3-methyl-1-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl]piperidine-2-carboxylic acid
CID 107071850
3-methyl-1-(1-piperidin-1-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102782109
1-(but-3-en-2-ylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071884
3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid
CID 107069872
1-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071445
3-methyl-1-(1-phenylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071187
3-methyl-1-[2-(2-methylpropoxy)ethylcarbamoyl]piperidine-2-carboxylic acid
CID 107071924
3-methyl-1-[2-(propan-2-ylamino)acetyl]piperidine-2-carboxylic acid
CID 107068836
N-pent-4-yn-2-ylazepane-1-carboxamide
CID 115667497
1-[2-(butan-2-ylamino)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107068932

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid (CID 107071880) is 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid is C#CCC(C)NC(=O)N1CCCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid?
The InChIKey is YMWSICZSIPPZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-6-10(3)14-13(18)15-8-5-7-9(2)11(15)12(16)17/h1,9-11H,5-8H2,2-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid?
3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107071880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).