(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid

C11H16N2O3 — CID 81120069

IUPAC(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
SMILESC#CCCNC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H16N2O3/c1-2-3-6-12-11(16)13-7-4-5-9(8-13)10(14)15/h1,9H,3-8H2,(H,12,16)(H,14,15)/t9-/m1/s1
InChIKeyHSNRPJXJDNFLHM-SECBINFHSA-N
MW224.26 g/mol
LogP0.52
Rot. Bonds3

About (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid

(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 81120069) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID81120069
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
SMILESC#CCCNC(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H16N2O3/c1-2-3-6-12-11(16)13-7-4-5-9(8-13)10(14)15/h1,9H,3-8H2,(H,12,16)(H,14,15)/t9-/m1/s1
InChIKeyHSNRPJXJDNFLHM-SECBINFHSA-N
XLogP0.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 106222833
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
CID 16769399
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-(2-ethylsulfonylethylcarbamoyl)piperidine-3-carboxylic acid
CID 114111695
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
2-[1-(but-3-ynylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198220
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
(3R)-1-[(5-amino-5-oxopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 106239155
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
(3R)-1-[2-(diethylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119968

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid (CID 81120069) is (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid is C#CCCNC(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is HSNRPJXJDNFLHM-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-2-3-6-12-11(16)13-7-4-5-9(8-13)10(14)15/h1,9H,3-8H2,(H,12,16)(H,14,15)/t9-/m1/s1.
What are the key properties of (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid?
(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81120069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).