4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid

C24H26N2O7 — CID 22322980

IUPAC4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)22-21(23(27)28)18(16-4-7-19-20(12-16)33-14-32-19)13-26(22)24(29)25-8-10-31-11-9-25/h2-7,12,18,21-22H,8-11,13-14H2,1H3,(H,27,28)
InChIKeyZAVWDIYWNVRBJM-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.72
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322980) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID22322980
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)22-21(23(27)28)18(16-4-7-19-20(12-16)33-14-32-19)13-26(22)24(29)25-8-10-31-11-9-25/h2-7,12,18,21-22H,8-11,13-14H2,1H3,(H,27,28)
InChIKeyZAVWDIYWNVRBJM-UHFFFAOYSA-N
XLogP2.72
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[methyl(phenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 22872160
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(phenylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 22872125
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69274943
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
(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
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)-4-(1,3-benzodioxol-5-yl)-1-(3-ethoxy-2-oxopropyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70112426
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-butylsulfonyl-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 10623888

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 22322980) is 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid is COc1ccc(C2C(C(=O)O)C(c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZAVWDIYWNVRBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-30-17-5-2-15(3-6-17)22-21(23(27)28)18(16-4-7-19-20(12-16)33-14-32-19)13-26(22)24(29)25-8-10-31-11-9-25/h2-7,12,18,21-22H,8-11,13-14H2,1H3,(H,27,28).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).