(3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C20H19ClN2O5 — CID 8702152

IUPAC(3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C20H19ClN2O5/c1-26-16-4-2-13(21)9-15(16)23-11-12(8-19(23)24)20(25)22-14-3-5-17-18(10-14)28-7-6-27-17/h2-5,9-10,12H,6-8,11H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyQVZDDELUIQVWON-LBPRGKRZSA-N
MW402.83 g/mol
LogP3.11
Rot. Bonds4

About (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 8702152) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID8702152
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name(3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C20H19ClN2O5/c1-26-16-4-2-13(21)9-15(16)23-11-12(8-19(23)24)20(25)22-14-3-5-17-18(10-14)28-7-6-27-17/h2-5,9-10,12H,6-8,11H2,1H3,(H,22,25)/t12-/m0/s1
InChIKeyQVZDDELUIQVWON-LBPRGKRZSA-N
XLogP3.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187770
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2572856
N-(3-amino-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119419417
(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42581384
S-[4-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529741
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 42651327
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388317
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
N-(3-chlorophenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188478
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 17498458
(3S)-N-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351333
(3R)-1-(5-chloro-2-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502369

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 8702152) is (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)CC1=O.
What is the InChIKey of (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QVZDDELUIQVWON-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-26-16-4-2-13(21)9-15(16)23-11-12(8-19(23)24)20(25)22-14-3-5-17-18(10-14)28-7-6-27-17/h2-5,9-10,12H,6-8,11H2,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 402.83 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-2-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 8702152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).