methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

C21H27NO4 — CID 136856999

IUPACmethyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-5-9-16(23)17-15(22-13-14-10-7-6-8-11-14)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,18,24H,5,9,12-13H2,1-4H3/b22-15+/t18-/m0/s1
InChIKeyZAXQLVFRJLGDAE-LUJYGJGBSA-N
MW357.45 g/mol
LogP4.03
Rot. Bonds6

About methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 136856999) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID136856999
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namemethyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\Cc1ccccc1
InChIInChI=1S/C21H27NO4/c1-5-9-16(23)17-15(22-13-14-10-7-6-8-11-14)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,18,24H,5,9,12-13H2,1-4H3/b22-15+/t18-/m0/s1
InChIKeyZAXQLVFRJLGDAE-LUJYGJGBSA-N
XLogP4.03
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857035
methyl (1R)-3-butanoyl-2-hydroxy-4-(2-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135856647
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate
CID 135528349
methyl 3-butanoyl-4-[2-[(2-butanoyl-3-hydroxy-4-methoxycarbonyl-5,5-dimethylcyclohex-2-en-1-ylidene)amino]propylimino]-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135423514
methyl (1S)-3-butanoyl-2-hydroxy-4-(4-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135608997
methyl (1R)-3-butanoyl-2-hydroxy-4-(4-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135608996
methyl (1R)-3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136688427
methyl 3-butanoyl-4-(3,4-dimethylphenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135423521
methyl 3-butanoyl-4-(3,4-dichlorophenyl)imino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135467181
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
CID 135423515
methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857021
methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 2834726

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 136856999) is methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\Cc1ccccc1.
What is the InChIKey of methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is ZAXQLVFRJLGDAE-LUJYGJGBSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-9-16(23)17-15(22-13-14-10-7-6-8-11-14)12-21(2,3)18(19(17)24)20(25)26-4/h6-8,10-11,18,24H,5,9,12-13H2,1-4H3/b22-15+/t18-/m0/s1.
What are the key properties of methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-4-benzylimino-3-butanoyl-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136856999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).