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

C20H16ClN3O4 — CID 2559067

IUPAC(3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESN#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl
InChIInChI=1S/C20H16ClN3O4/c21-16-8-14(2-1-12(16)10-22)23-20(26)13-7-19(25)24(11-13)15-3-4-17-18(9-15)28-6-5-27-17/h1-4,8-9,13H,5-7,11H2,(H,23,26)/t13-/m1/s1
InChIKeySTQJVVKFSCGSQP-CYBMUJFWSA-N
MW397.82 g/mol
LogP2.97
Rot. Bonds3

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

(3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 2559067) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID2559067
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name(3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESN#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl
InChIInChI=1S/C20H16ClN3O4/c21-16-8-14(2-1-12(16)10-22)23-20(26)13-7-19(25)24(11-13)15-3-4-17-18(9-15)28-6-5-27-17/h1-4,8-9,13H,5-7,11H2,(H,23,26)/t13-/m1/s1
InChIKeySTQJVVKFSCGSQP-CYBMUJFWSA-N
XLogP2.97
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18077892
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 18206285
(3R)-N-(4-carbamoylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7926395
(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42581384
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 3334662
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42999603

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 2559067) is (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is N#Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl.
What is the InChIKey of (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is STQJVVKFSCGSQP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-16-8-14(2-1-12(16)10-22)23-20(26)13-7-19(25)24(11-13)15-3-4-17-18(9-15)28-6-5-27-17/h1-4,8-9,13H,5-7,11H2,(H,23,26)/t13-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 397.82 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-cyanophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 2559067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).