3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid

C16H21NO4 — CID 63134440

IUPAC3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)c2ccc(CO)cc2)C1
InChIInChI=1S/C16H21NO4/c1-2-16(15(20)21)8-3-9-17(11-16)14(19)13-6-4-12(10-18)5-7-13/h4-7,18H,2-3,8-11H2,1H3,(H,20,21)
InChIKeyBSFMIDURQFCWFU-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.90
Rot. Bonds4

About 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid

3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 63134440) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID63134440
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)c2ccc(CO)cc2)C1
InChIInChI=1S/C16H21NO4/c1-2-16(15(20)21)8-3-9-17(11-16)14(19)13-6-4-12(10-18)5-7-13/h4-7,18H,2-3,8-11H2,1H3,(H,20,21)
InChIKeyBSFMIDURQFCWFU-UHFFFAOYSA-N
XLogP1.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97147798
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146683
3-ethyl-1-(5-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 63850482
3-ethyl-1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 107670785
3-ethyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55165492
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529
3-ethyl-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 63134182
3-ethyl-1-(3-morpholin-4-ylbenzoyl)piperidine-3-carboxylic acid
CID 72939313
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
3-ethyl-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 63134123

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid (CID 63134440) is 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)c2ccc(CO)cc2)C1.
What is the InChIKey of 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is BSFMIDURQFCWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-16(15(20)21)8-3-9-17(11-16)14(19)13-6-4-12(10-18)5-7-13/h4-7,18H,2-3,8-11H2,1H3,(H,20,21).
What are the key properties of 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid?
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63134440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).