1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid

C15H18ClNO3 — CID 63134559

IUPAC1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H18ClNO3/c1-2-15(14(19)20)7-4-8-17(10-15)13(18)11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,19,20)
InChIKeySJSGNJMCXNPANK-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.06
Rot. Bonds3

About 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid

1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63134559) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
PubChem CID63134559
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C15H18ClNO3/c1-2-15(14(19)20)7-4-8-17(10-15)13(18)11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,19,20)
InChIKeySJSGNJMCXNPANK-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
3-ethyl-1-(3-morpholin-4-ylbenzoyl)piperidine-3-carboxylic acid
CID 72939313
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
(3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid
CID 97113556
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
3-ethyl-1-(5-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 63850482
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
8-(3-chlorobenzoyl)-1-ethyl-1,8-diazaspiro[5.5]undecan-2-one
CID 134072985
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529
(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97147798

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid (CID 63134559) is 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is SJSGNJMCXNPANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-15(14(19)20)7-4-8-17(10-15)13(18)11-5-3-6-12(16)9-11/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,19,20).
What are the key properties of 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid?
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 295.77 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63134559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).