(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C19H18N2O5 — CID 9388404

IUPAC(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c1
InChIInChI=1S/C19H18N2O5/c1-24-15-4-2-3-14(9-15)21-10-12(7-18(21)22)19(23)20-13-5-6-16-17(8-13)26-11-25-16/h2-6,8-9,12H,7,10-11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyUYVMNRBXVNURRA-LBPRGKRZSA-N
MW354.36 g/mol
LogP2.42
Rot. Bonds4

About (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 9388404) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID9388404
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c1
InChIInChI=1S/C19H18N2O5/c1-24-15-4-2-3-14(9-15)21-10-12(7-18(21)22)19(23)20-13-5-6-16-17(8-13)26-11-25-16/h2-6,8-9,12H,7,10-11H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyUYVMNRBXVNURRA-LBPRGKRZSA-N
XLogP2.42
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388317
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2572856
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
N-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188154
1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155
(3R)-1-(3-acetamidophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92726984
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424432
methyl 2-chloro-5-[[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42947593
(3S)-1-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25332767
(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42581384

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 9388404) is (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cccc(N2C[C@@H](C(=O)Nc3ccc4c(c3)OCO4)CC2=O)c1.
What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UYVMNRBXVNURRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-24-15-4-2-3-14(9-15)21-10-12(7-18(21)22)19(23)20-13-5-6-16-17(8-13)26-11-25-16/h2-6,8-9,12H,7,10-11H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 354.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9388404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).