tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate

C13H25NO3 — CID 59249528

IUPACtert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate
SMILESCOCC(C)(C)C/C=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(15)9-14-8-7-13(4,5)10-16-6/h8H,7,9-10H2,1-6H3/b14-8+
InChIKeyWIHGWIYTVWDIDW-RIYZIHGNSA-N
MW243.35 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate

tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate (PubChem CID 59249528) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate
PubChem CID59249528
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate
SMILESCOCC(C)(C)C/C=N/CC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(15)9-14-8-7-13(4,5)10-16-6/h8H,7,9-10H2,1-6H3/b14-8+
InChIKeyWIHGWIYTVWDIDW-RIYZIHGNSA-N
XLogP2.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate?
The IUPAC name of tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate (CID 59249528) is tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate?
The canonical SMILES for tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate is COCC(C)(C)C/C=N/CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate?
The InChIKey is WIHGWIYTVWDIDW-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)17-11(15)9-14-8-7-13(4,5)10-16-6/h8H,7,9-10H2,1-6H3/b14-8+.
What are the key properties of tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate?
tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate has a molecular weight of 243.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methoxy-3,3-dimethylbutylidene)amino]acetate is sourced from PubChem (CID 59249528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).