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

C16H22N2O4 — CID 122004851

IUPAC1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCOCc2ccccc2)C1
InChIInChI=1S/C16H22N2O4/c19-15(20)14-7-4-9-18(11-14)16(21)17-8-10-22-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20)
InChIKeyNTQSUFZTUURVJE-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.71
Rot. Bonds6

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

1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 122004851) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID122004851
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCCOCc2ccccc2)C1
InChIInChI=1S/C16H22N2O4/c19-15(20)14-7-4-9-18(11-14)16(21)17-8-10-22-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20)
InChIKeyNTQSUFZTUURVJE-UHFFFAOYSA-N
XLogP1.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-acetyl-N-(2-phenylmethoxyethyl)piperidine-3-carboxamide
CID 97197580
(3R)-1-[2-(2-methoxyethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119985
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81125959
5-methyl-1-[3-(2-phenylmethoxyethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122123416
1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122002690
4-methyl-N-(2-phenylmethoxyethyl)piperazine-1-carboxamide
CID 122567532
(3R)-1-(2-cyclopentyloxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120067
(3S)-1-(2-cyclopentyloxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125882
1-[2-(2-propan-2-ylphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001774
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
CID 16769399
1-(3-phenylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032265

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid (CID 122004851) is 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCCOCc2ccccc2)C1.
What is the InChIKey of 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is NTQSUFZTUURVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-15(20)14-7-4-9-18(11-14)16(21)17-8-10-22-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,17,21)(H,19,20).
What are the key properties of 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid?
1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylmethoxyethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122004851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).