(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid

C11H16N2O3 — CID 104921713

IUPAC(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
SMILESC#CC(C)NC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H16N2O3/c1-3-8(2)12-11(16)13-6-4-5-9(7-13)10(14)15/h1,8-9H,4-7H2,2H3,(H,12,16)(H,14,15)/t8?,9-/m1/s1
InChIKeyMHBIYVHLTMHRSI-YGPZHTELSA-N
MW224.26 g/mol
LogP0.51
Rot. Bonds2

About (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid

(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 104921713) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID104921713
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid
SMILESC#CC(C)NC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H16N2O3/c1-3-8(2)12-11(16)13-6-4-5-9(7-13)10(14)15/h1,8-9H,4-7H2,2H3,(H,12,16)(H,14,15)/t8?,9-/m1/s1
InChIKeyMHBIYVHLTMHRSI-YGPZHTELSA-N
XLogP0.51
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 ≤ 50.51
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-((Propan-2-yl)carbamoyl)piperidine-3-carboxylic acid
CID 42952304
1-(Cyclopentylcarbamoyl)piperidine-3-carboxylic acid
CID 43135693
3-[[3-(Trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 81981041
4-Methyl-3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 81986593
1-(4,4,4-Trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945116
3-Methyl-1-(4,4,4-trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945198
(3S)-1-(4,4,4-trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945233
(3R)-1-(4,4,4-trifluorobutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 105945248
(3S)-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid
CID 113327903
(3R)-1-(4,4,4-trifluorobutylcarbamoyl)piperidine-3-carboxylic acid
CID 113327920
1-(4,4,4-Trifluorobutylcarbamoyl)piperidine-3-carboxylic acid
CID 113327936
(3S)-1-(5,5,5-trifluoropentylcarbamoyl)piperidine-3-carboxylic acid
CID 115521395

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid (CID 104921713) is (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid is C#CC(C)NC(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is MHBIYVHLTMHRSI-YGPZHTELSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-8(2)12-11(16)13-6-4-5-9(7-13)10(14)15/h1,8-9H,4-7H2,2H3,(H,12,16)(H,14,15)/t8?,9-/m1/s1.
What are the key properties of (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid?
(3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(but-3-yn-2-ylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 104921713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).