(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C20H29NO6 — CID 163312714

IUPAC(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C20H29NO6/c1-13(2)7-9-20(19(24)25)12-21(10-8-17(20)22)18(23)15-6-5-14(26-3)11-16(15)27-4/h5-6,11,13,17,22H,7-10,12H2,1-4H3,(H,24,25)/t17-,20-/m1/s1
InChIKeyXYMPRSCCABQGPB-YLJYHZDGSA-N
MW379.45 g/mol
LogP2.42
Rot. Bonds7

About (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163312714) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID163312714
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C20H29NO6/c1-13(2)7-9-20(19(24)25)12-21(10-8-17(20)22)18(23)15-6-5-14(26-3)11-16(15)27-4/h5-6,11,13,17,22H,7-10,12H2,1-4H3,(H,24,25)/t17-,20-/m1/s1
InChIKeyXYMPRSCCABQGPB-YLJYHZDGSA-N
XLogP2.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162635456
(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162637378
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155913557
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162625582
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 115969440
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
CID 163310026
(3R,4R)-1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157014502
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163312714) is (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is COc1ccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)c(OC)c1.
What is the InChIKey of (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is XYMPRSCCABQGPB-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H29NO6/c1-13(2)7-9-20(19(24)25)12-21(10-8-17(20)22)18(23)15-6-5-14(26-3)11-16(15)27-4/h5-6,11,13,17,22H,7-10,12H2,1-4H3,(H,24,25)/t17-,20-/m1/s1.
What are the key properties of (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 379.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163312714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).