4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid

C11H16N2O3 — CID 63123476

IUPAC4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid
SMILESC#CCNC(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C11H16N2O3/c1-3-6-12-10(16)13-7-4-11(2,5-8-13)9(14)15/h1H,4-8H2,2H3,(H,12,16)(H,14,15)
InChIKeyMHYOLNRPTNAHEF-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.52
Rot. Bonds2

About 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid

4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 63123476) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID63123476
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid
SMILESC#CCNC(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C11H16N2O3/c1-3-6-12-10(16)13-7-4-11(2,5-8-13)9(14)15/h1H,4-8H2,2H3,(H,12,16)(H,14,15)
InChIKeyMHYOLNRPTNAHEF-UHFFFAOYSA-N
XLogP0.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.52
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

1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 106215938
N-prop-2-ynylpyrrolidine-1-carboxamide
CID 112722494
1-(2-aminoethylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 63124361
4-methyl-1-[[2-(methylamino)-2-oxoethyl]carbamoyl]piperidine-4-carboxylic acid
CID 63123818
1-[2-(carbamoylamino)ethylcarbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 83114282
1-[2-[ethyl(methyl)amino]ethylcarbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 55176607
3-methyl-1-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 63147805
4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)piperidine-4-carboxylic acid
CID 106326529
1-(cyclopropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123468
4-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxylic acid
CID 55177179
4-methyl-1-(2H-tetrazol-5-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 63124713
3-methyl-1-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55166161

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid (CID 63123476) is 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid is C#CCNC(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is MHYOLNRPTNAHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-6-12-10(16)13-7-4-11(2,5-8-13)9(14)15/h1H,4-8H2,2H3,(H,12,16)(H,14,15).
What are the key properties of 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid?
4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(prop-2-ynylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63123476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).