bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate

C30H44N2O5 — CID 139183744

IUPACbis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate
SMILESCC(=O)N[C@H]1CC(C)(C)[C@]1(O)c1ccc(C)cc1.CC(=O)N[C@H]1CC(C)(C)[C@]1(O)c1ccc(C)cc1.O
InChIInChI=1S/2C15H21NO2.H2O/c2*1-10-5-7-12(8-6-10)15(18)13(16-11(2)17)9-14(15,3)4;/h2*5-8,13,18H,9H2,1-4H3,(H,16,17);1H2/t2*13-,15-;/m00./s1
InChIKeyAHQJPDKSWGHQRI-BMPCNQDKSA-N
MW512.69 g/mol
LogP3.41
Rot. Bonds4

About bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate

bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate (PubChem CID 139183744) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate.

Molecular Properties

Compound Namebis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate
PubChem CID139183744
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC Namebis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate
SMILESCC(=O)N[C@H]1CC(C)(C)[C@]1(O)c1ccc(C)cc1.CC(=O)N[C@H]1CC(C)(C)[C@]1(O)c1ccc(C)cc1.O
InChIInChI=1S/2C15H21NO2.H2O/c2*1-10-5-7-12(8-6-10)15(18)13(16-11(2)17)9-14(15,3)4;/h2*5-8,13,18H,9H2,1-4H3,(H,16,17);1H2/t2*13-,15-;/m00./s1
InChIKeyAHQJPDKSWGHQRI-BMPCNQDKSA-N
XLogP3.41
TPSA130.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Tert-butylphenyl)-1-phenyl-4-(propan-2-ylamino)butane-1,3-diol
CID 70687186
N1-(2-([1,1'-biphenyl]-4-yl)-2-hydroxypropyl)-N2-(2-(cyclohex-1-en-1-yl)ethyl)oxalamide
CID 71781851
bis(4-tert-butylphenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 14813980
N-[(1S,2S,3R,4R)-2-hydroxy-3,4-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide
CID 15529143
(2S)-2-amino-N-[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]-4-methylpentanamide
CID 24970715
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]-4-methylpentanamide
CID 25265839
N-[2-hydroxy-2-(4-methylphenyl)propyl]acetamide
CID 85401223
N-[(2R)-2-hydroxy-2-(4-methylphenyl)propyl]acetamide
CID 101124559
N-[(1R,2S,3R,4R)-2-hydroxy-3,4-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide
CID 134931324
N-[(1R,2R,4S)-2-hydroxy-4-methyl-2-(4-methylphenyl)cyclobutyl]acetamide
CID 139183745
N-(1-hydroxy-1,1,3-triphenylpropan-2-yl)acetamide
CID 155935876
2,2,2-trifluoro-N-[2-hydroxy-4-methyl-2-(4-methylphenyl)cyclobutyl]acetamide
CID 101155785

Frequently Asked Questions

What is the IUPAC name of bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate?
The IUPAC name of bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate (CID 139183744) is bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate.
What is the SMILES notation for bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate?
The canonical SMILES for bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate is CC(=O)N[C@H]1CC(C)(C)[C@]1(O)c1ccc(C)cc1.CC(=O)N[C@H]1CC(C)(C)[C@]1(O)c1ccc(C)cc1.O.
What is the InChIKey of bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate?
The InChIKey is AHQJPDKSWGHQRI-BMPCNQDKSA-N. The full InChI is InChI=1S/2C15H21NO2.H2O/c2*1-10-5-7-12(8-6-10)15(18)13(16-11(2)17)9-14(15,3)4;/h2*5-8,13,18H,9H2,1-4H3,(H,16,17);1H2/t2*13-,15-;/m00./s1.
What are the key properties of bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate?
bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate has a molecular weight of 512.69 g/mol, XLogP of 3.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(1S,2S)-2-hydroxy-3,3-dimethyl-2-(4-methylphenyl)cyclobutyl]acetamide);hydrate is sourced from PubChem (CID 139183744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).