(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

C22H30ClN3O4 — CID 166725170

IUPAC(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@@H](NC(=O)[C@H]2CNC(=O)C2)C2CCOCC2)cc1Cl
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)16-5-4-15(11-17(16)23)25-21(29)19(13-6-8-30-9-7-13)26-20(28)14-10-18(27)24-12-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,24,27)(H,25,29)(H,26,28)/t14-,19+/m1/s1
InChIKeyXCPGNHRUAFJMNM-KUHUBIRLSA-N
MW435.95 g/mol
LogP2.62
Rot. Bonds5

About (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 166725170) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID166725170
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)[C@@H](NC(=O)[C@H]2CNC(=O)C2)C2CCOCC2)cc1Cl
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)16-5-4-15(11-17(16)23)25-21(29)19(13-6-8-30-9-7-13)26-20(28)14-10-18(27)24-12-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,24,27)(H,25,29)(H,26,28)/t14-,19+/m1/s1
InChIKeyXCPGNHRUAFJMNM-KUHUBIRLSA-N
XLogP2.62
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
CID 159498416
(3S)-N-[1-(4,4-difluorocyclohexyl)-2-(3-fluoro-4-trimethylsilylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 140781143
(2S)-N-[(1R)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-2-hydroxypropanamide
CID 157118808
N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78981588
N-[3-chloro-4-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982696
N-[1-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78981822
N-[4-(cyclopropanecarbonylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982525
5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 83192640
N-(3-chloro-4-methylphenyl)-2-oxopiperidine-4-carboxamide
CID 110682147
N-[(2R)-1-(3-chloro-4-cyclopentyloxyanilino)-1-oxopropan-2-yl]oxane-4-carboxamide
CID 95175612
N-(4-hydroxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 115338810
N-(4-tert-butylphenyl)-6-oxopiperidine-3-carboxamide
CID 78272138

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (CID 166725170) is (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)c1ccc(NC(=O)[C@@H](NC(=O)[C@H]2CNC(=O)C2)C2CCOCC2)cc1Cl.
What is the InChIKey of (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XCPGNHRUAFJMNM-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-22(2,3)16-5-4-15(11-17(16)23)25-21(29)19(13-6-8-30-9-7-13)26-20(28)14-10-18(27)24-12-14/h4-5,11,13-14,19H,6-10,12H2,1-3H3,(H,24,27)(H,25,29)(H,26,28)/t14-,19+/m1/s1.
What are the key properties of (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 435.95 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-2-(4-tert-butyl-3-chloroanilino)-1-(oxan-4-yl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 166725170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).