1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid

C14H15Cl2NO3 — CID 107069840

IUPAC1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-8-3-2-6-17(12(8)14(19)20)13(18)9-4-5-10(15)11(16)7-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,19,20)
InChIKeyGUNSNQXFNREZGW-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.32
Rot. Bonds2

About 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid

1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107069840) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107069840
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C14H15Cl2NO3/c1-8-3-2-6-17(12(8)14(19)20)13(18)9-4-5-10(15)11(16)7-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,19,20)
InChIKeyGUNSNQXFNREZGW-UHFFFAOYSA-N
XLogP3.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
1-(2,3-dihydro-1H-isoindole-5-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107068936
1-(2-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069786
1-[4-(aminomethyl)benzoyl]-3-methylpiperidine-2-carboxylic acid
CID 107068830
1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938401
1-(3,4-dichlorobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364499
1-(2-chloro-4,5-difluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069594
1-(2,3-dihydro-1H-indene-5-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102775363
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(3-chloro-2-fluorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069645
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid (CID 107069840) is 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1C(=O)O.
What is the InChIKey of 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is GUNSNQXFNREZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-8-3-2-6-17(12(8)14(19)20)13(18)9-4-5-10(15)11(16)7-9/h4-5,7-8,12H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid?
1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 316.18 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorobenzoyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107069840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).