(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

C17H20N2O6S — CID 51939784

IUPAC(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C17H20N2O6S/c20-16-6-12(8-19(16)13-3-4-26(22,23)9-13)17(21)18-7-11-1-2-14-15(5-11)25-10-24-14/h1-2,5,12-13H,3-4,6-10H2,(H,18,21)/t12-,13+/m1/s1
InChIKeyLTGVBVWUVNFBMP-OLZOCXBDSA-N
MW380.42 g/mol
LogP0.07
Rot. Bonds4

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51939784) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51939784
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C17H20N2O6S/c20-16-6-12(8-19(16)13-3-4-26(22,23)9-13)17(21)18-7-11-1-2-14-15(5-11)25-10-24-14/h1-2,5,12-13H,3-4,6-10H2,(H,18,21)/t12-,13+/m1/s1
InChIKeyLTGVBVWUVNFBMP-OLZOCXBDSA-N
XLogP0.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51954017
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 26323810
N-(1,3-benzodioxol-5-ylmethyl)-1-cycloheptyl-6-oxopiperidine-3-carboxamide
CID 45229982
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2890119
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184770
(3S)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51949055
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186745
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186874
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351099
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120643

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 51939784) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LTGVBVWUVNFBMP-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20N2O6S/c20-16-6-12(8-19(16)13-3-4-26(22,23)9-13)17(21)18-7-11-1-2-14-15(5-11)25-10-24-14/h1-2,5,12-13H,3-4,6-10H2,(H,18,21)/t12-,13+/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51939784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).