(3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid

C16H19ClFNO3 — CID 97123772

IUPAC(3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)c2c(F)ccc(C)c2Cl)C1
InChIInChI=1S/C16H19ClFNO3/c1-3-16(15(21)22)7-4-8-19(9-16)14(20)12-11(18)6-5-10(2)13(12)17/h5-6H,3-4,7-9H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyFBJDNVWUNVZBGE-MRXNPFEDSA-N
MW327.78 g/mol
LogP3.50
Rot. Bonds3

About (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid

(3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 97123772) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID97123772
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name(3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)c2c(F)ccc(C)c2Cl)C1
InChIInChI=1S/C16H19ClFNO3/c1-3-16(15(21)22)7-4-8-19(9-16)14(20)12-11(18)6-5-10(2)13(12)17/h5-6H,3-4,7-9H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyFBJDNVWUNVZBGE-MRXNPFEDSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
3-ethyl-1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 107670785
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
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-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
3-ethyl-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 63134182
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
3-ethyl-1-(3-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 63134123

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid (CID 97123772) is (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(C(=O)c2c(F)ccc(C)c2Cl)C1.
What is the InChIKey of (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is FBJDNVWUNVZBGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-3-16(15(21)22)7-4-8-19(9-16)14(20)12-11(18)6-5-10(2)13(12)17/h5-6H,3-4,7-9H2,1-2H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid?
(3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 327.78 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97123772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).