methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate

C20H24N2O6 — CID 135609001

IUPACmethyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6/c1-5-7-15(23)16-14(21-12-8-6-9-13(10-12)22(26)27)11-20(2,3)17(18(16)24)19(25)28-4/h6,8-10,17,24H,5,7,11H2,1-4H3/b21-14+/t17-/m0/s1
InChIKeyLSNDUECHYKUEHE-JPOGYNCRSA-N
MW388.42 g/mol
LogP4.07
Rot. Bonds6

About methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate

methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate (PubChem CID 135609001) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
PubChem CID135609001
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namemethyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O6/c1-5-7-15(23)16-14(21-12-8-6-9-13(10-12)22(26)27)11-20(2,3)17(18(16)24)19(25)28-4/h6,8-10,17,24H,5,7,11H2,1-4H3/b21-14+/t17-/m0/s1
InChIKeyLSNDUECHYKUEHE-JPOGYNCRSA-N
XLogP4.07
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(4-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135608996
2-(1-hydroxypentylidene)-5,5-dimethyl-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135536194
(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135951731
methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 2834726
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
1-(3-nitrophenyl)butan-1-one;(E)-1-(3-nitrophenyl)butylidenehydrazine
CID 172928678
dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
1-(3-nitrophenyl)hexan-1-one
CID 12026868
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate (CID 135609001) is methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate?
The InChIKey is LSNDUECHYKUEHE-JPOGYNCRSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-5-7-15(23)16-14(21-12-8-6-9-13(10-12)22(26)27)11-20(2,3)17(18(16)24)19(25)28-4/h6,8-10,17,24H,5,7,11H2,1-4H3/b21-14+/t17-/m0/s1.
What are the key properties of methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate?
methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135609001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).