(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide

C22H22ClN3O4 — CID 40580732

IUPAC(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1
InChIInChI=1S/C22H22ClN3O4/c1-2-10-24-22(29)15-11-21(28)26(13-15)18-6-8-19(9-7-18)30-14-20(27)25-17-5-3-4-16(23)12-17/h2-9,12,15H,1,10-11,13-14H2,(H,24,29)(H,25,27)/t15-/m0/s1
InChIKeyFSHFUAHOWAYNRG-HNNXBMFYSA-N
MW427.89 g/mol
LogP3.01
Rot. Bonds8

About (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide

(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 40580732) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID40580732
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1
InChIInChI=1S/C22H22ClN3O4/c1-2-10-24-22(29)15-11-21(28)26(13-15)18-6-8-19(9-7-18)30-14-20(27)25-17-5-3-4-16(23)12-17/h2-9,12,15H,1,10-11,13-14H2,(H,24,29)(H,25,27)/t15-/m0/s1
InChIKeyFSHFUAHOWAYNRG-HNNXBMFYSA-N
XLogP3.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42562427
5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-N-prop-2-enylpyrrolidine-3-carboxamide
CID 6486854
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124579857
(3R)-1-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 124603409
[2-(3-chloroanilino)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3153836
(3R)-N-(3-chlorophenyl)-5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 2197777
1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493074
(3R)-1-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 8007901
(3R)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 7282872
(3R)-N-benzyl-1-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40977674
(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 40977719
(3S)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 678914

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide (CID 40580732) is (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide is C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1.
What is the InChIKey of (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is FSHFUAHOWAYNRG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-2-10-24-22(29)15-11-21(28)26(13-15)18-6-8-19(9-7-18)30-14-20(27)25-17-5-3-4-16(23)12-17/h2-9,12,15H,1,10-11,13-14H2,(H,24,29)(H,25,27)/t15-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide?
(3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(3-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 40580732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).