tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate

C15H25NO5 — CID 91065350

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(CCC=O)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)20-12(18)10-11(8-7-9-17)16-13(19)21-15(4,5)6/h9H,7-8,10H2,1-6H3
InChIKeyUTMIBILZPNARGG-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.07
Rot. Bonds5

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate (PubChem CID 91065350) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate
PubChem CID91065350
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(CCC=O)=NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)20-12(18)10-11(8-7-9-17)16-13(19)21-15(4,5)6/h9H,7-8,10H2,1-6H3
InChIKeyUTMIBILZPNARGG-UHFFFAOYSA-N
XLogP3.07
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
tert-butyl 2,2-dideuterio-4-oxobutanoate
CID 118260318
tert-butyl 2-formamidoacetate
CID 11469223
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl (6R)-6-methyl-9-oxononanoate
CID 10490374
tert-butyl 3-oxo-3-(phosphanylamino)propanoate
CID 139519590
tert-butyl 2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]acetate
CID 170899127
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 24728093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate (CID 91065350) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate is CC(C)(C)OC(=O)CC(CCC=O)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate?
The InChIKey is UTMIBILZPNARGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-14(2,3)20-12(18)10-11(8-7-9-17)16-13(19)21-15(4,5)6/h9H,7-8,10H2,1-6H3.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate has a molecular weight of 299.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylimino]-6-oxohexanoate is sourced from PubChem (CID 91065350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).