(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

C18H22N2O7S — CID 51954017

IUPAC(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCOc1ccc2c(c1)OCO2)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H22N2O7S/c21-17-7-12(9-20(17)13-3-6-28(23,24)10-13)18(22)19-4-5-25-14-1-2-15-16(8-14)27-11-26-15/h1-2,8,12-13H,3-7,9-11H2,(H,19,22)/t12-,13-/m0/s1
InChIKeyNMPXZNDNVDOOEX-STQMWFEESA-N
MW410.45 g/mol
LogP-0.05
Rot. Bonds6

About (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51954017) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51954017
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Name(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCOc1ccc2c(c1)OCO2)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1
InChIInChI=1S/C18H22N2O7S/c21-17-7-12(9-20(17)13-3-6-28(23,24)10-13)18(22)19-4-5-25-14-1-2-15-16(8-14)27-11-26-15/h1-2,8,12-13H,3-7,9-11H2,(H,19,22)/t12-,13-/m0/s1
InChIKeyNMPXZNDNVDOOEX-STQMWFEESA-N
XLogP-0.05
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 51939784
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 94177997
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 47043800
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 35439776
1-cyclopropyl-N-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42959728
(3R)-N-(2-cyclopentylethyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 94022696
N-[2-(4-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113184770
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51950379
(3R)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-(N-methylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 98681944
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749
1-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184750
9-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986252

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 51954017) is (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C(NCCOc1ccc2c(c1)OCO2)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1.
What is the InChIKey of (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NMPXZNDNVDOOEX-STQMWFEESA-N. The full InChI is InChI=1S/C18H22N2O7S/c21-17-7-12(9-20(17)13-3-6-28(23,24)10-13)18(22)19-4-5-25-14-1-2-15-16(8-14)27-11-26-15/h1-2,8,12-13H,3-7,9-11H2,(H,19,22)/t12-,13-/m0/s1.
What are the key properties of (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 410.45 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51954017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).