(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid

C21H21NO6 — CID 157018241

IUPAC(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(c1ccc2c(c1)OCO2)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C21H21NO6/c23-18-12-22(19(24)15-6-7-16-17(10-15)28-13-27-16)9-8-21(18,20(25)26)11-14-4-2-1-3-5-14/h1-7,10,18,23H,8-9,11-13H2,(H,25,26)/t18-,21+/m0/s1
InChIKeyGNRLJFYPNZEGSD-GHTZIAJQSA-N
MW383.40 g/mol
LogP1.94
Rot. Bonds4

About (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid

(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 157018241) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
PubChem CID157018241
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
SMILESO=C(c1ccc2c(c1)OCO2)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1
InChIInChI=1S/C21H21NO6/c23-18-12-22(19(24)15-6-7-16-17(10-15)28-13-27-16)9-8-21(18,20(25)26)11-14-4-2-1-3-5-14/h1-7,10,18,23H,8-9,11-13H2,(H,25,26)/t18-,21+/m0/s1
InChIKeyGNRLJFYPNZEGSD-GHTZIAJQSA-N
XLogP1.94
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-benzyl-3-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 135096483
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164693713
(3S,4S)-4-benzyl-3-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 135094629
(3S,4S)-4-benzyl-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135112979
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
(3R,4S)-4-benzyl-1-(2,3-dimethylbenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135100858
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
(3R,4S)-4-benzyl-1-(cyclopent-3-ene-1-carbonyl)-3-hydroxypiperidine-4-carboxylic acid
CID 135108076
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
(3R,4S)-4-benzyl-3-hydroxy-1-[3-(1-methylcyclopropyl)propanoyl]piperidine-4-carboxylic acid
CID 135118739

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid (CID 157018241) is (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid is O=C(c1ccc2c(c1)OCO2)N1CC[C@](Cc2ccccc2)(C(=O)O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is GNRLJFYPNZEGSD-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H21NO6/c23-18-12-22(19(24)15-6-7-16-17(10-15)28-13-27-16)9-8-21(18,20(25)26)11-14-4-2-1-3-5-14/h1-7,10,18,23H,8-9,11-13H2,(H,25,26)/t18-,21+/m0/s1.
What are the key properties of (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid?
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 157018241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).