1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

C19H27NO4 — CID 97138740

IUPAC1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(C(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C19H27NO4/c1-19(2,3)18(22)20-10-6-7-13(12-20)17(21)15-9-8-14(23-4)11-16(15)24-5/h8-9,11,13H,6-7,10,12H2,1-5H3/t13-/m1/s1
InChIKeyQJWQMHRPHUBWPB-CYBMUJFWSA-N
MW333.43 g/mol
LogP3.17
Rot. Bonds4

About 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 97138740) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID97138740
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(C(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C19H27NO4/c1-19(2,3)18(22)20-10-6-7-13(12-20)17(21)15-9-8-14(23-4)11-16(15)24-5/h8-9,11,13H,6-7,10,12H2,1-5H3/t13-/m1/s1
InChIKeyQJWQMHRPHUBWPB-CYBMUJFWSA-N
XLogP3.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47987007
(1-cyclobutylpiperidin-3-yl)-(2,4-dimethoxyphenyl)methanone
CID 45214819
N-(2,5-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 47986267
(2,4-dimethoxyphenyl)-[(3R)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
CID 95730182
(2,4-dimethoxyphenyl)-piperidin-1-ylmethanethione
CID 15398722
(2,4-dimethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 879066
(2,4-dimethoxyphenyl)-[(3S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25460173
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-(2,4-dimethoxyphenyl)methanone
CID 26400044
(3S)-1-(2,2-dimethylpropanoyl)-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 94857559
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 97138740) is 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(C(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c(OC)c1.
What is the InChIKey of 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is QJWQMHRPHUBWPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)18(22)20-10-6-7-13(12-20)17(21)15-9-8-14(23-4)11-16(15)24-5/h8-9,11,13H,6-7,10,12H2,1-5H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 333.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2,4-dimethoxybenzoyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 97138740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).