1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid

C14H15ClFNO3 — CID 81454562

IUPAC1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cccc(F)c2Cl)CC1
InChIInChI=1S/C14H15ClFNO3/c1-14(13(19)20)5-7-17(8-6-14)12(18)9-3-2-4-10(16)11(9)15/h2-4H,5-8H2,1H3,(H,19,20)
InChIKeyDDVKMALCQHHMQJ-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.81
Rot. Bonds2

About 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid

1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 81454562) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID81454562
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cccc(F)c2Cl)CC1
InChIInChI=1S/C14H15ClFNO3/c1-14(13(19)20)5-7-17(8-6-14)12(18)9-3-2-4-10(16)11(9)15/h2-4H,5-8H2,1H3,(H,19,20)
InChIKeyDDVKMALCQHHMQJ-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
2-[4-(2-chloro-3-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 81454330
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-chloro-3-fluorophenyl)methanone
CID 120814331
1-(2-chloro-5-hydroxybenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 106500274
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-[(2-chloro-6-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124421
1-(2-chloro-3-methylbenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162439
(2-chloro-3-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 81461895
(3-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 112576079
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid (CID 81454562) is 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cccc(F)c2Cl)CC1.
What is the InChIKey of 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is DDVKMALCQHHMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-14(13(19)20)5-7-17(8-6-14)12(18)9-3-2-4-10(16)11(9)15/h2-4H,5-8H2,1H3,(H,19,20).
What are the key properties of 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid?
1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorobenzoyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 81454562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).