1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one

C24H34N2O3 — CID 90930885

IUPAC1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
SMILESCC(C)(C)CC(c1c(C(C)(C)C)c(O)n(-c2ccccc2)c1O)N1CCCC1=O
InChIInChI=1S/C24H34N2O3/c1-23(2,3)15-17(25-14-10-13-18(25)27)19-20(24(4,5)6)22(29)26(21(19)28)16-11-8-7-9-12-16/h7-9,11-12,17,28-29H,10,13-15H2,1-6H3
InChIKeyNUAVUXRQTLFXLG-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.29
Rot. Bonds4

About 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one

1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one (PubChem CID 90930885) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
PubChem CID90930885
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
SMILESCC(C)(C)CC(c1c(C(C)(C)C)c(O)n(-c2ccccc2)c1O)N1CCCC1=O
InChIInChI=1S/C24H34N2O3/c1-23(2,3)15-17(25-14-10-13-18(25)27)19-20(24(4,5)6)22(29)26(21(19)28)16-11-8-7-9-12-16/h7-9,11-12,17,28-29H,10,13-15H2,1-6H3
InChIKeyNUAVUXRQTLFXLG-UHFFFAOYSA-N
XLogP5.29
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6'-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one
CID 54401982
1-[1-[4-Tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90780543
1-(2-Benzyl-4,6-dihydroxy-1,3-dihydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 90890732
N-[2-[acetyl(methyl)amino]phenyl]-4-[3-(3-ethyl-2-methylpentan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanamide
CID 91027853
1-[6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 91157437
1-[1-(1-Butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
CID 91462134
1-[3-(2,5-Dihydroxy-3-methylpyrrol-1-yl)phenyl]-4-methylpyrrolidin-2-one
CID 91503165
1-[1-[4-[(Z)-2-(1-dodecyl-2,5-dihydroxy-4-methylpyrrol-3-yl)-1-(2-oxopyrrolidin-1-yl)ethenyl]-2,5-dihydroxy-1-octylpyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
CID 91563707
2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 123207104
3-[1-[2,5-Dihydroxy-4-(3-methylpentan-3-yl)-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrol-3-yl]-2-phenylpropan-2-yl]-4-(3-ethyl-2,3-dimethyl-2-phenylpentyl)-1,3-dimethylpyrrolidine-2,5-dione
CID 123549277
N-[(Z)-2-(1-tert-butyl-2-hydroxy-5-phenylpyrrol-3-yl)ethenyl]-2,2-diethylbutanamide
CID 101340279

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one (CID 90930885) is 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one is CC(C)(C)CC(c1c(C(C)(C)C)c(O)n(-c2ccccc2)c1O)N1CCCC1=O.
What is the InChIKey of 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one?
The InChIKey is NUAVUXRQTLFXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-23(2,3)15-17(25-14-10-13-18(25)27)19-20(24(4,5)6)22(29)26(21(19)28)16-11-8-7-9-12-16/h7-9,11-12,17,28-29H,10,13-15H2,1-6H3.
What are the key properties of 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one?
1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one has a molecular weight of 398.55 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one is sourced from PubChem (CID 90930885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).