(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C20H30N2O4 — CID 162625582

IUPAC(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2cccc(N(C)C)c2)CC[C@H]1O
InChIInChI=1S/C20H30N2O4/c1-14(2)8-10-20(19(25)26)13-22(11-9-17(20)23)18(24)15-6-5-7-16(12-15)21(3)4/h5-7,12,14,17,23H,8-11,13H2,1-4H3,(H,25,26)/t17-,20-/m1/s1
InChIKeyCEWDVRFZXLBPGH-YLJYHZDGSA-N
MW362.47 g/mol
LogP2.47
Rot. Bonds6

About (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 162625582) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
PubChem CID162625582
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
SMILESCC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2cccc(N(C)C)c2)CC[C@H]1O
InChIInChI=1S/C20H30N2O4/c1-14(2)8-10-20(19(25)26)13-22(11-9-17(20)23)18(24)15-6-5-7-16(12-15)21(3)4/h5-7,12,14,17,23H,8-11,13H2,1-4H3,(H,25,26)/t17-,20-/m1/s1
InChIKeyCEWDVRFZXLBPGH-YLJYHZDGSA-N
XLogP2.47
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157020114
(3R,4R)-4-hydroxy-1-(4-methoxy-3-methylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 162637378
(3S,4S)-1-[3-(dimethylamino)benzoyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 163318111
(3R,4R)-1-[(2-ethylphenyl)carbamoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157017455
(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163310937
(3R,4R)-1-(2,4-dimethoxybenzoyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163312714
(3R,4R)-4-hydroxy-3-(3-methylbutyl)-1-(5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 162638323
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121022719
[3-(dimethylamino)phenyl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590000
[3-(dimethylamino)phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104909
(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163315540

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 162625582) is (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CC(C)CC[C@@]1(C(=O)O)CN(C(=O)c2cccc(N(C)C)c2)CC[C@H]1O.
What is the InChIKey of (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
The InChIKey is CEWDVRFZXLBPGH-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14(2)8-10-20(19(25)26)13-22(11-9-17(20)23)18(24)15-6-5-7-16(12-15)21(3)4/h5-7,12,14,17,23H,8-11,13H2,1-4H3,(H,25,26)/t17-,20-/m1/s1.
What are the key properties of (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(dimethylamino)benzoyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 162625582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).