(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione

C22H24N2O5 — CID 2273409

IUPAC(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)C[C@@H](NCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-2-3-10-27-17-7-5-16(6-8-17)24-21(25)12-18(22(24)26)23-13-15-4-9-19-20(11-15)29-14-28-19/h4-9,11,18,23H,2-3,10,12-14H2,1H3/t18-/m1/s1
InChIKeyRZUIIRFTACBBDI-GOSISDBHSA-N
MW396.44 g/mol
LogP3.02
Rot. Bonds8

About (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2273409) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2273409
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)C[C@@H](NCc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-2-3-10-27-17-7-5-16(6-8-17)24-21(25)12-18(22(24)26)23-13-15-4-9-19-20(11-15)29-14-28-19/h4-9,11,18,23H,2-3,10,12-14H2,1H3/t18-/m1/s1
InChIKeyRZUIIRFTACBBDI-GOSISDBHSA-N
XLogP3.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2858303
butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937089
(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1365605
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2877197
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
CID 1118659
2-[[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetonitrile
CID 7013367
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
(E)-4-[1,3-benzodioxol-5-ylmethyl-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 25246575
(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 28660319
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 5066691

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione (CID 2273409) is (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione is CCCCOc1ccc(N2C(=O)C[C@@H](NCc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is RZUIIRFTACBBDI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-3-10-27-17-7-5-16(6-8-17)24-21(25)12-18(22(24)26)23-13-15-4-9-19-20(11-15)29-14-28-19/h4-9,11,18,23H,2-3,10,12-14H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 396.44 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2273409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).