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

C18H25N3O4 — CID 94045971

IUPAC(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H25N3O4/c1-3-20(4-2)8-7-19-18(23)13-9-17(22)21(11-13)14-5-6-15-16(10-14)25-12-24-15/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,19,23)/t13-/m1/s1
InChIKeyOQEPOLREQHPBBN-CYBMUJFWSA-N
MW347.42 g/mol
LogP1.23
Rot. Bonds7

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

(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 94045971) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID94045971
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)CCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H25N3O4/c1-3-20(4-2)8-7-19-18(23)13-9-17(22)21(11-13)14-5-6-15-16(10-14)25-12-24-15/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,19,23)/t13-/m1/s1
InChIKeyOQEPOLREQHPBBN-CYBMUJFWSA-N
XLogP1.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
(3S)-N-[3-(diethylamino)propyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393210
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55814694
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-ethylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 46419537
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 31884105
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55595685
1-(3-chloro-4-fluorophenyl)-N-[3-(diethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 17225427

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 94045971) is (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide is CCN(CC)CCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OQEPOLREQHPBBN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-20(4-2)8-7-19-18(23)13-9-17(22)21(11-13)14-5-6-15-16(10-14)25-12-24-15/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3,(H,19,23)/t13-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.23, 7 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-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94045971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).