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

C19H27NO5 — CID 162635456

IUPAC(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)c1
InChIInChI=1S/C19H27NO5/c1-13(2)7-9-19(18(23)24)12-20(10-8-16(19)21)17(22)14-5-4-6-15(11-14)25-3/h4-6,11,13,16,21H,7-10,12H2,1-3H3,(H,23,24)/t16-,19-/m1/s1
InChIKeyPLAVWAKPAMVVCW-VQIMIIECSA-N
MW349.43 g/mol
LogP2.41
Rot. Bonds6

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

(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 162635456) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID162635456
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCOc1cccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)c1
InChIInChI=1S/C19H27NO5/c1-13(2)7-9-19(18(23)24)12-20(10-8-16(19)21)17(22)14-5-4-6-15(11-14)25-3/h4-6,11,13,16,21H,7-10,12H2,1-3H3,(H,23,24)/t16-,19-/m1/s1
InChIKeyPLAVWAKPAMVVCW-VQIMIIECSA-N
XLogP2.41
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162625582
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163312714
(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157020114
(3R,4R)-1-(3-fluoro-5-methylbenzoyl)-4-hydroxy-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 164698646
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157017455
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
(3-methoxyphenyl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594100
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 162635456) is (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid is COc1cccc(C(=O)N2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)c1.
What is the InChIKey of (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is PLAVWAKPAMVVCW-VQIMIIECSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13(2)7-9-19(18(23)24)12-20(10-8-16(19)21)17(22)14-5-4-6-15(11-14)25-3/h4-6,11,13,16,21H,7-10,12H2,1-3H3,(H,23,24)/t16-,19-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1-(3-methoxybenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 162635456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).