(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione

C20H20N2O5 — CID 1365605

IUPAC(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1cccc(N2C(=O)C[C@H](NCc3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C20H20N2O5/c1-2-25-15-5-3-4-14(9-15)22-19(23)10-16(20(22)24)21-11-13-6-7-17-18(8-13)27-12-26-17/h3-9,16,21H,2,10-12H2,1H3/t16-/m0/s1
InChIKeyMFDRTLXNXXGSSA-INIZCTEOSA-N
MW368.39 g/mol
LogP2.24
Rot. Bonds6

About (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 1365605) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID1365605
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1cccc(N2C(=O)C[C@H](NCc3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C20H20N2O5/c1-2-25-15-5-3-4-14(9-15)22-19(23)10-16(20(22)24)21-11-13-6-7-17-18(8-13)27-12-26-17/h3-9,16,21H,2,10-12H2,1H3/t16-/m0/s1
InChIKeyMFDRTLXNXXGSSA-INIZCTEOSA-N
XLogP2.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
CID 1118659
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
CID 2273409
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2858303
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2877197
butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937089
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 5066691
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
CID 23803585
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2853593
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069796
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1069795
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide
CID 2950271

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione (CID 1365605) is (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1cccc(N2C(=O)C[C@H](NCc3ccc4c(c3)OCO4)C2=O)c1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is MFDRTLXNXXGSSA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-25-15-5-3-4-14(9-15)22-19(23)10-16(20(22)24)21-11-13-6-7-17-18(8-13)27-12-26-17/h3-9,16,21H,2,10-12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 368.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1365605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).