(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid

C26H30N2O6 — CID 22872191

IUPAC(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc([C@H]2CN(CC(=O)N3CCCC3)C[C@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C26H30N2O6/c1-32-19-7-4-17(5-8-19)20-13-27(15-24(29)28-10-2-3-11-28)14-21(25(20)26(30)31)18-6-9-22-23(12-18)34-16-33-22/h4-9,12,20-21,25H,2-3,10-11,13-16H2,1H3,(H,30,31)/t20-,21-,25-/m1/s1
InChIKeyZXRKISWHGRZHNQ-DNRQZRRGSA-N
MW466.53 g/mol
LogP2.93
Rot. Bonds6

About (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid

(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid (PubChem CID 22872191) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid
PubChem CID22872191
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc([C@H]2CN(CC(=O)N3CCCC3)C[C@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C26H30N2O6/c1-32-19-7-4-17(5-8-19)20-13-27(15-24(29)28-10-2-3-11-28)14-21(25(20)26(30)31)18-6-9-22-23(12-18)34-16-33-22/h4-9,12,20-21,25H,2-3,10-11,13-16H2,1H3,(H,30,31)/t20-,21-,25-/m1/s1
InChIKeyZXRKISWHGRZHNQ-DNRQZRRGSA-N
XLogP2.93
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 54257468
(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 67690603
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 18417488
(2S,3S,4S)-1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 23392942
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 22322980
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
4-(1,3-benzodioxol-5-yl)-1-[2-(diethylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322548
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[methyl(phenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 22872160
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide
CID 87761854
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid (CID 22872191) is (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid is COc1ccc([C@H]2CN(CC(=O)N3CCCC3)C[C@H](c3ccc4c(c3)OCO4)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid?
The InChIKey is ZXRKISWHGRZHNQ-DNRQZRRGSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-32-19-7-4-17(5-8-19)20-13-27(15-24(29)28-10-2-3-11-28)14-21(25(20)26(30)31)18-6-9-22-23(12-18)34-16-33-22/h4-9,12,20-21,25H,2-3,10-11,13-16H2,1H3,(H,30,31)/t20-,21-,25-/m1/s1.
What are the key properties of (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid?
(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22872191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).