(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide

C20H19ClN2O5 — CID 51950379

IUPAC(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H19ClN2O5/c21-14-2-1-3-16(9-14)26-7-6-22-20(25)13-8-19(24)23(11-13)15-4-5-17-18(10-15)28-12-27-17/h1-5,9-10,13H,6-8,11-12H2,(H,22,25)/t13-/m1/s1
InChIKeyBMBJALDZBPDUAS-CYBMUJFWSA-N
MW402.83 g/mol
LogP2.62
Rot. Bonds6

About (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51950379) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51950379
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCOc1cccc(Cl)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H19ClN2O5/c21-14-2-1-3-16(9-14)26-7-6-22-20(25)13-8-19(24)23(11-13)15-4-5-17-18(10-15)28-12-27-17/h1-5,9-10,13H,6-8,11-12H2,(H,22,25)/t13-/m1/s1
InChIKeyBMBJALDZBPDUAS-CYBMUJFWSA-N
XLogP2.62
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
(3R)-N-[2-(4-chlorophenoxy)ethyl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30135344
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
1-(4-ethoxyphenyl)-N-[2-(3-methoxyphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46400008
1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55814694
N-[2-(4-chlorophenoxy)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18273088
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51935339
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
(3R)-1-(3-methylphenyl)-5-oxo-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 93017611
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 31905210

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 51950379) is (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCCOc1cccc(Cl)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BMBJALDZBPDUAS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c21-14-2-1-3-16(9-14)26-7-6-22-20(25)13-8-19(24)23(11-13)15-4-5-17-18(10-15)28-12-27-17/h1-5,9-10,13H,6-8,11-12H2,(H,22,25)/t13-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 402.83 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51950379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).