4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

C16H21NO4 — CID 45043186

IUPAC4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-2-12-8-9-17(14(10-12)15(18)19)16(20)21-11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,19)
InChIKeyRJSJUEQSXQQTJU-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds4

About 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (PubChem CID 45043186) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
PubChem CID45043186
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESCCC1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-2-12-8-9-17(14(10-12)15(18)19)16(20)21-11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,19)
InChIKeyRJSJUEQSXQQTJU-UHFFFAOYSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid
CID 54540544
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
4-ethyl-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 114426970
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate
CID 22257607
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (CID 45043186) is 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is CCC1CCN(C(=O)OCc2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The InChIKey is RJSJUEQSXQQTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-12-8-9-17(14(10-12)15(18)19)16(20)21-11-13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 45043186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).