(3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one

C23H27NO2S — CID 5470809

IUPAC(3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one
SMILESCC1(C(O)c2ccccc2)CN(C(C)(C)C)C(=O)/C1=C\Sc1ccccc1
InChIInChI=1S/C23H27NO2S/c1-22(2,3)24-16-23(4,20(25)17-11-7-5-8-12-17)19(21(24)26)15-27-18-13-9-6-10-14-18/h5-15,20,25H,16H2,1-4H3/b19-15+
InChIKeyNUQXMWRGUPTMEM-XDJHFCHBSA-N
MW381.54 g/mol
LogP5.04
Rot. Bonds4

About (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one

(3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one (PubChem CID 5470809) has the molecular formula C23H27NO2S and a molecular weight of 381.54 g/mol. Its IUPAC name is (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one
PubChem CID5470809
Molecular FormulaC23H27NO2S
Molecular Weight381.54 g/mol
Exact Mass381.18
IUPAC Name(3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one
SMILESCC1(C(O)c2ccccc2)CN(C(C)(C)C)C(=O)/C1=C\Sc1ccccc1
InChIInChI=1S/C23H27NO2S/c1-22(2,3)24-16-23(4,20(25)17-11-7-5-8-12-17)19(21(24)26)15-27-18-13-9-6-10-14-18/h5-15,20,25H,16H2,1-4H3/b19-15+
InChIKeyNUQXMWRGUPTMEM-XDJHFCHBSA-N
XLogP5.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one?
The IUPAC name of (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one (CID 5470809) is (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one.
What is the SMILES notation for (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one?
The canonical SMILES for (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one is CC1(C(O)c2ccccc2)CN(C(C)(C)C)C(=O)/C1=C\Sc1ccccc1.
What is the InChIKey of (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one?
The InChIKey is NUQXMWRGUPTMEM-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H27NO2S/c1-22(2,3)24-16-23(4,20(25)17-11-7-5-8-12-17)19(21(24)26)15-27-18-13-9-6-10-14-18/h5-15,20,25H,16H2,1-4H3/b19-15+.
What are the key properties of (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one?
(3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one has a molecular weight of 381.54 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-tert-butyl-4-[hydroxy(phenyl)methyl]-4-methyl-3-(phenylsulfanylmethylidene)pyrrolidin-2-one is sourced from PubChem (CID 5470809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).