1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid

C9H15ClN2O3 — CID 16769399

IUPAC1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCCl)C1
InChIInChI=1S/C9H15ClN2O3/c10-3-4-11-9(15)12-5-1-2-7(6-12)8(13)14/h7H,1-6H2,(H,11,15)(H,13,14)
InChIKeyOMDJYLAAILDAIJ-UHFFFAOYSA-N
MW234.68 g/mol
LogP0.73
Rot. Bonds3

About 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid

1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 16769399) has the molecular formula C9H15ClN2O3 and a molecular weight of 234.68 g/mol. Its IUPAC name is 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID16769399
Molecular FormulaC9H15ClN2O3
Molecular Weight234.68 g/mol
Exact Mass234.08
IUPAC Name1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCCl)C1
InChIInChI=1S/C9H15ClN2O3/c10-3-4-11-9(15)12-5-1-2-7(6-12)8(13)14/h7H,1-6H2,(H,11,15)(H,13,14)
InChIKeyOMDJYLAAILDAIJ-UHFFFAOYSA-N
XLogP0.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
(3R)-1-(but-3-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 81120069
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
1-(2-chloroethylcarbamoyl)piperidine-4-carboxylic acid
CID 16769941
(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 106222833
(3R)-1-[(5-amino-5-oxopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 106239155
1-(2-ethylsulfonylethylcarbamoyl)piperidine-3-carboxylic acid
CID 114111695
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
(3S)-1-(2-bromoprop-2-enylcarbamoyl)piperidine-3-carboxylic acid
CID 104861265

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid (CID 16769399) is 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCCCl)C1.
What is the InChIKey of 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is OMDJYLAAILDAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O3/c10-3-4-11-9(15)12-5-1-2-7(6-12)8(13)14/h7H,1-6H2,(H,11,15)(H,13,14).
What are the key properties of 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid?
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 234.68 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 16769399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).