(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid

C25H31NO7 — CID 67690603

IUPAC(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
SMILESCOCCOCCN1CC(c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C25H31NO7/c1-29-11-12-31-10-9-26-14-20(17-3-6-19(30-2)7-4-17)24(25(27)28)21(15-26)18-5-8-22-23(13-18)33-16-32-22/h3-8,13,20-21,24H,9-12,14-16H2,1-2H3,(H,27,28)/t20-,21?,24-/m1/s1
InChIKeyWYURJIDIKIKYGB-JUOXGZAWSA-N
MW457.52 g/mol
LogP2.97
Rot. Bonds10

About (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid

(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid (PubChem CID 67690603) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
PubChem CID67690603
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
SMILESCOCCOCCN1CC(c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C25H31NO7/c1-29-11-12-31-10-9-26-14-20(17-3-6-19(30-2)7-4-17)24(25(27)28)21(15-26)18-5-8-22-23(13-18)33-16-32-22/h3-8,13,20-21,24H,9-12,14-16H2,1-2H3,(H,27,28)/t20-,21?,24-/m1/s1
InChIKeyWYURJIDIKIKYGB-JUOXGZAWSA-N
XLogP2.97
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(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
(2S,3S)-2-(1,3-benzodioxol-5-yl)-1-(2-butoxyethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70086189
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 18417488
(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-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
CID 87828309
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-[bis(2-methoxyethoxy)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 142667122
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70114309
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)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 70110614
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 87761423

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid?
The IUPAC name of (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid (CID 67690603) is (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid is COCCOCCN1CC(c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@@H](c2ccc(OC)cc2)C1.
What is the InChIKey of (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid?
The InChIKey is WYURJIDIKIKYGB-JUOXGZAWSA-N. The full InChI is InChI=1S/C25H31NO7/c1-29-11-12-31-10-9-26-14-20(17-3-6-19(30-2)7-4-17)24(25(27)28)21(15-26)18-5-8-22-23(13-18)33-16-32-22/h3-8,13,20-21,24H,9-12,14-16H2,1-2H3,(H,27,28)/t20-,21?,24-/m1/s1.
What are the key properties of (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid?
(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid has a molecular weight of 457.52 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 67690603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).