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

C22H38N2O3 — CID 91462134

IUPAC1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
SMILESCCCCn1c(O)c(C(CC(C)(C)C)N2CCCC2=O)c(C(C)(C)C)c1O
InChIInChI=1S/C22H38N2O3/c1-8-9-12-24-19(26)17(18(20(24)27)22(5,6)7)15(14-21(2,3)4)23-13-10-11-16(23)25/h15,26-27H,8-14H2,1-7H3
InChIKeyHNSMBSGECWMHLT-UHFFFAOYSA-N
MW378.56 g/mol
LogP5.10
Rot. Bonds6

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

1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one (PubChem CID 91462134) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
PubChem CID91462134
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
SMILESCCCCn1c(O)c(C(CC(C)(C)C)N2CCCC2=O)c(C(C)(C)C)c1O
InChIInChI=1S/C22H38N2O3/c1-8-9-12-24-19(26)17(18(20(24)27)22(5,6)7)15(14-21(2,3)4)23-13-10-11-16(23)25/h15,26-27H,8-14H2,1-7H3
InChIKeyHNSMBSGECWMHLT-UHFFFAOYSA-N
XLogP5.10
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[acetyl(methyl)amino]-2-[(1-ethyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-N,N-dimethylheptanamide
CID 53900236
1-[1-[4-Tert-butyl-1-(4-ethylphenyl)-2,5-dihydroxypyrrol-3-yl]-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90780543
3-(2,3-Diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 90856551
1-[1-(4-Tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90930885
3-(3-Ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 91109881
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
6-[1-Butan-2-yl-4-[5-[2,5-dihydroxy-1-methyl-4-(2,4,4-trimethylpentan-2-yl)pyrrol-3-yl]-2,4,4,5-tetramethylhexan-2-yl]-2,5-dihydroxypyrrol-3-yl]-2-(1-methoxy-3,3-dimethylbutan-2-yl)-3,3,5,5,6-pentamethylheptanoic acid
CID 123263081
3-Tert-butyl-1-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-4-(2,3,3,5-tetramethylhexan-2-yl)pyrrole-2,5-diol
CID 123534915
3-[3-(3-Ethyl-3-methylpentyl)-2,5-dihydroxy-4-propylpyrrol-1-yl]piperidine-2,6-dione
CID 123978092

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one (CID 91462134) is 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one is CCCCn1c(O)c(C(CC(C)(C)C)N2CCCC2=O)c(C(C)(C)C)c1O.
What is the InChIKey of 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one?
The InChIKey is HNSMBSGECWMHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O3/c1-8-9-12-24-19(26)17(18(20(24)27)22(5,6)7)15(14-21(2,3)4)23-13-10-11-16(23)25/h15,26-27H,8-14H2,1-7H3.
What are the key properties of 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one?
1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one has a molecular weight of 378.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-butyl-4-tert-butyl-2,5-dihydroxypyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one is sourced from PubChem (CID 91462134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).