tert-butyl 3-imino-4-methylpentanoate

C10H19NO2 — CID 54419356

IUPACtert-butyl 3-imino-4-methylpentanoate
SMILES[H]/N=C(/CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C10H19NO2/c1-7(2)8(11)6-9(12)13-10(3,4)5/h7,11H,6H2,1-5H3/b11-8-
InChIKeyVZRTXUQPGVECQK-FLIBITNWSA-N
MW185.27 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 3-imino-4-methylpentanoate

tert-butyl 3-imino-4-methylpentanoate (PubChem CID 54419356) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is tert-butyl 3-imino-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-imino-4-methylpentanoate
PubChem CID54419356
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nametert-butyl 3-imino-4-methylpentanoate
SMILES[H]/N=C(/CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C10H19NO2/c1-7(2)8(11)6-9(12)13-10(3,4)5/h7,11H,6H2,1-5H3/b11-8-
InChIKeyVZRTXUQPGVECQK-FLIBITNWSA-N
XLogP2.39
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-ethyl-2-iminopentanoate
CID 57118574
Methyl 2-imino-4-methylpentanoate
CID 16184520
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Methyl 3-imino-2-methylpentanoate
CID 53872385
Ethyl 3-imino-2-methylpentanoate
CID 54308795
Methyl 3-imino-4-methylpentanoate
CID 54470706
Propan-2-yl 3-imino-4-methylpentanoate
CID 56980563
Ethyl 3-imino-2,4,4-trimethylpentanoate
CID 57046938
4-Imino-5,5-dimethyl-tetrahydrofuran-2-one
CID 57217758
Methyl 3-imino-2,4,4-trimethylpentanoate
CID 57231374
Propyl 3-ethyl-2-iminopentanoate
CID 57264771
Tert-butyl 2-imino-3-methylbutanoate
CID 85892575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-imino-4-methylpentanoate?
The IUPAC name of tert-butyl 3-imino-4-methylpentanoate (CID 54419356) is tert-butyl 3-imino-4-methylpentanoate.
What is the SMILES notation for tert-butyl 3-imino-4-methylpentanoate?
The canonical SMILES for tert-butyl 3-imino-4-methylpentanoate is [H]/N=C(/CC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl 3-imino-4-methylpentanoate?
The InChIKey is VZRTXUQPGVECQK-FLIBITNWSA-N. The full InChI is InChI=1S/C10H19NO2/c1-7(2)8(11)6-9(12)13-10(3,4)5/h7,11H,6H2,1-5H3/b11-8-.
What are the key properties of tert-butyl 3-imino-4-methylpentanoate?
tert-butyl 3-imino-4-methylpentanoate has a molecular weight of 185.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-imino-4-methylpentanoate is sourced from PubChem (CID 54419356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).