(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid

C12H18N2O3 — CID 106222833

IUPAC(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid
SMILESC#CCCCNC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H18N2O3/c1-2-3-4-7-13-12(17)14-8-5-6-10(9-14)11(15)16/h1,10H,3-9H2,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyREWCYPBQIJPALP-SNVBAGLBSA-N
MW238.29 g/mol
LogP0.91
Rot. Bonds4

About (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid

(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 106222833) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID106222833
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid
SMILESC#CCCCNC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H18N2O3/c1-2-3-4-7-13-12(17)14-8-5-6-10(9-14)11(15)16/h1,10H,3-9H2,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyREWCYPBQIJPALP-SNVBAGLBSA-N
XLogP0.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.91
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

(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 81120069
(3R)-1-[(5-amino-5-oxopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 106239155
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
CID 16769399
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747
1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83113986
(3R)-1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83114124
(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125266
1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]piperidine-3-carboxylic acid
CID 79381622
(3S)-1-[[4-(cyclopropylamino)-4-oxobutyl]carbamoyl]piperidine-3-carboxylic acid
CID 81118415
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
(3R)-1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]piperidine-3-carboxylic acid
CID 106039371

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid (CID 106222833) is (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid is C#CCCCNC(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is REWCYPBQIJPALP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-3-4-7-13-12(17)14-8-5-6-10(9-14)11(15)16/h1,10H,3-9H2,(H,13,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid?
(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 106222833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).