(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C20H20ClN3O4 — CID 1079906

IUPAC(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1
InChIInChI=1S/C20H20ClN3O4/c1-12-16(21)3-2-4-17(12)23-18(25)11-28-15-7-5-14(6-8-15)24-10-13(20(22)27)9-19(24)26/h2-8,13H,9-11H2,1H3,(H2,22,27)(H,23,25)/t13-/m1/s1
InChIKeyYOTKACCAJCQPSV-CYBMUJFWSA-N
MW401.85 g/mol
LogP2.50
Rot. Bonds6

About (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 1079906) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID1079906
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1
InChIInChI=1S/C20H20ClN3O4/c1-12-16(21)3-2-4-17(12)23-18(25)11-28-15-7-5-14(6-8-15)24-10-13(20(22)27)9-19(24)26/h2-8,13H,9-11H2,1H3,(H2,22,27)(H,23,25)/t13-/m1/s1
InChIKeyYOTKACCAJCQPSV-CYBMUJFWSA-N
XLogP2.50
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3431558
(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 124631458
(3S)-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079891
(3S)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 40977717
(3R)-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079900
(3R)-1-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40976956
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126160245
(3R)-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079914
(3R)-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 124631144
1-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 3996571
(3S)-N-benzyl-1-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126156409
N-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)acetamide
CID 759065

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 1079906) is (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(N)=O)CC2=O)cc1.
What is the InChIKey of (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YOTKACCAJCQPSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12-16(21)3-2-4-17(12)23-18(25)11-28-15-7-5-14(6-8-15)24-10-13(20(22)27)9-19(24)26/h2-8,13H,9-11H2,1H3,(H2,22,27)(H,23,25)/t13-/m1/s1.
What are the key properties of (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 1079906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).