tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate

C14H27NO2 — CID 58933957

IUPACtert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate
SMILESCC(C)/C=N/C(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-10(2)8-12(15-9-11(3)4)13(16)17-14(5,6)7/h9-12H,8H2,1-7H3/b15-9+
InChIKeyKIXBTMJXEAQLJX-OQLLNIDSSA-N
MW241.37 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate

tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate (PubChem CID 58933957) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate
PubChem CID58933957
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Nametert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate
SMILESCC(C)/C=N/C(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-10(2)8-12(15-9-11(3)4)13(16)17-14(5,6)7/h9-12H,8H2,1-7H3/b15-9+
InChIKeyKIXBTMJXEAQLJX-OQLLNIDSSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-2-(2-methylpropylideneamino)pentanoate?
The IUPAC name of tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate (CID 58933957) is tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate?
The canonical SMILES for tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate is CC(C)/C=N/C(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate?
The InChIKey is KIXBTMJXEAQLJX-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H27NO2/c1-10(2)8-12(15-9-11(3)4)13(16)17-14(5,6)7/h9-12H,8H2,1-7H3/b15-9+.
What are the key properties of tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate?
tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate has a molecular weight of 241.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate is sourced from PubChem (CID 58933957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).