methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

C15H23NO4 — CID 7335074

IUPACmethyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCC[C@H](C)/N=C/C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O
InChIInChI=1S/C15H23NO4/c1-6-9(2)16-8-10-11(17)7-15(3,4)12(13(10)18)14(19)20-5/h8-10,12H,6-7H2,1-5H3/b16-8+/t9-,10?,12-/m0/s1
InChIKeyXNAPDVLQSUHIMB-OASSLMDYSA-N
MW281.35 g/mol
LogP1.83
Rot. Bonds4

About methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 7335074) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID7335074
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namemethyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCC[C@H](C)/N=C/C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O
InChIInChI=1S/C15H23NO4/c1-6-9(2)16-8-10-11(17)7-15(3,4)12(13(10)18)14(19)20-5/h8-10,12H,6-7H2,1-5H3/b16-8+/t9-,10?,12-/m0/s1
InChIKeyXNAPDVLQSUHIMB-OASSLMDYSA-N
XLogP1.83
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (CID 7335074) is methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is CC[C@H](C)/N=C/C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O.
What is the InChIKey of methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is XNAPDVLQSUHIMB-OASSLMDYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-6-9(2)16-8-10-11(17)7-15(3,4)12(13(10)18)14(19)20-5/h8-10,12H,6-7H2,1-5H3/b16-8+/t9-,10?,12-/m0/s1.
What are the key properties of methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 281.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 7335074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).