1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid

C16H19ClFNO3 — CID 70762802

IUPAC1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C16H19ClFNO3/c1-2-6-16(15(21)22)7-3-8-19(10-16)14(20)12-9-11(17)4-5-13(12)18/h4-5,9H,2-3,6-8,10H2,1H3,(H,21,22)
InChIKeyQWROYBORVSSVNO-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.59
Rot. Bonds4

About 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid

1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid (PubChem CID 70762802) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid
PubChem CID70762802
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C16H19ClFNO3/c1-2-6-16(15(21)22)7-3-8-19(10-16)14(20)12-9-11(17)4-5-13(12)18/h4-5,9H,2-3,6-8,10H2,1H3,(H,21,22)
InChIKeyQWROYBORVSSVNO-UHFFFAOYSA-N
XLogP3.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 2905142
1-(4-Fluorobenzoyl)piperidine-3-carboxylic acid
CID 4713643
[1-(5-Chloro-2-fluorobenzoyl)-3-(2-methylbenzyl)piperidin-3-yl]methanol
CID 16188698
Ethyl 1-(3-chlorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 49790829
1-(4-Chlorobenzoyl)piperidine-3-carboxylic acid
CID 4996830
1-(3-Chloro-4-fluorobenzoyl)-piperidin-4-one
CID 10611056
1-(2,5-Dichloro-benzoyl)-piperidine-3-carboxylic acid ethyl ester
CID 652302
Ethyl 1-(3-chloro-4-fluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46942516
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 11912373
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(4-fluorobenzoyl)piperidin-4-yl]acetic acid
CID 38026427
Ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
Ethyl 1-(2-chloro-4-fluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 49778661

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid (CID 70762802) is 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(C(=O)c2cc(Cl)ccc2F)C1.
What is the InChIKey of 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid?
The InChIKey is QWROYBORVSSVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-2-6-16(15(21)22)7-3-8-19(10-16)14(20)12-9-11(17)4-5-13(12)18/h4-5,9H,2-3,6-8,10H2,1H3,(H,21,22).
What are the key properties of 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid?
1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid has a molecular weight of 327.78 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorobenzoyl)-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70762802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).