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

C25H30N2O7 — CID 54257468

IUPAC(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
SMILESCOCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H30N2O7/c1-31-10-9-26-23(28)14-27-12-19(16-3-6-18(32-2)7-4-16)24(25(29)30)20(13-27)17-5-8-21-22(11-17)34-15-33-21/h3-8,11,19-20,24H,9-10,12-15H2,1-2H3,(H,26,28)(H,29,30)/t19-,20-,24-/m1/s1
InChIKeyRBCDAUIPAODUOC-YOSAUDMPSA-N
MW470.52 g/mol
LogP2.07
Rot. Bonds9

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

(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid (PubChem CID 54257468) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
PubChem CID54257468
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
SMILESCOCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C25H30N2O7/c1-31-10-9-26-23(28)14-27-12-19(16-3-6-18(32-2)7-4-16)24(25(29)30)20(13-27)17-5-8-21-22(11-17)34-15-33-21/h3-8,11,19-20,24H,9-10,12-15H2,1-2H3,(H,26,28)(H,29,30)/t19-,20-,24-/m1/s1
InChIKeyRBCDAUIPAODUOC-YOSAUDMPSA-N
XLogP2.07
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 67690603
(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,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[4-(2-methylphenyl)butylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54116782
(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
4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethoxy)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 142667122
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)piperidine-4-carboxylic acid
CID 18417488
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-carboxy-4-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 22872096
(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-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
CID 87828309
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid (CID 54257468) is (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid is COCCNC(=O)CN1C[C@H](c2ccc(OC)cc2)[C@@H](C(=O)O)[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid?
The InChIKey is RBCDAUIPAODUOC-YOSAUDMPSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-31-10-9-26-23(28)14-27-12-19(16-3-6-18(32-2)7-4-16)24(25(29)30)20(13-27)17-5-8-21-22(11-17)34-15-33-21/h3-8,11,19-20,24H,9-10,12-15H2,1-2H3,(H,26,28)(H,29,30)/t19-,20-,24-/m1/s1.
What are the key properties of (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid?
(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid has a molecular weight of 470.52 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 54257468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).