4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid

C23H27NO7 — CID 87828309

IUPAC4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
SMILESCOCCOc1cc(OC)ccc1C1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1C
InChIInChI=1S/C23H27NO7/c1-24-12-17(14-4-7-18-20(10-14)31-13-30-18)21(23(25)26)22(24)16-6-5-15(28-3)11-19(16)29-9-8-27-2/h4-7,10-11,17,21-22H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyAFRGNWTZDZPPSU-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.92
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 87828309) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
PubChem CID87828309
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid
SMILESCOCCOc1cc(OC)ccc1C1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1C
InChIInChI=1S/C23H27NO7/c1-24-12-17(14-4-7-18-20(10-14)31-13-30-18)21(23(25)26)22(24)16-6-5-15(28-3)11-19(16)29-9-8-27-2/h4-7,10-11,17,21-22H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyAFRGNWTZDZPPSU-UHFFFAOYSA-N
XLogP2.92
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.92
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

(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 67690603
(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-prop-2-enoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417465
1-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322850
(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
(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 70110614
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[3-(dipropylamino)-3-oxopropyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11799440
(2S,3S)-2-(1,3-benzodioxol-5-yl)-1-(2-butoxyethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70086189
(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 54257468
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 18417406
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid (CID 87828309) is 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid is COCCOc1cc(OC)ccc1C1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AFRGNWTZDZPPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-24-12-17(14-4-7-18-20(10-14)31-13-30-18)21(23(25)26)22(24)16-6-5-15(28-3)11-19(16)29-9-8-27-2/h4-7,10-11,17,21-22H,8-9,12-13H2,1-3H3,(H,25,26).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[4-methoxy-2-(2-methoxyethoxy)phenyl]-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 87828309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).