tert-butyl 2-imino-3-methylpentanoate

C10H19NO2 — CID 89022762

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

About tert-butyl 2-imino-3-methylpentanoate

tert-butyl 2-imino-3-methylpentanoate (PubChem CID 89022762) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is tert-butyl 2-imino-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-imino-3-methylpentanoate
PubChem CID89022762
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Nametert-butyl 2-imino-3-methylpentanoate
SMILES[H]/N=C(/C(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C10H19NO2/c1-6-7(2)8(11)9(12)13-10(3,4)5/h7,11H,6H2,1-5H3/b11-8+
InChIKeyBIBPFLMIXBMTLP-DHZHZOJOSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-imino-3-methylpentanoate?
The IUPAC name of tert-butyl 2-imino-3-methylpentanoate (CID 89022762) is tert-butyl 2-imino-3-methylpentanoate.
What is the SMILES notation for tert-butyl 2-imino-3-methylpentanoate?
The canonical SMILES for tert-butyl 2-imino-3-methylpentanoate is [H]/N=C(/C(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl 2-imino-3-methylpentanoate?
The InChIKey is BIBPFLMIXBMTLP-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-6-7(2)8(11)9(12)13-10(3,4)5/h7,11H,6H2,1-5H3/b11-8+.
What are the key properties of tert-butyl 2-imino-3-methylpentanoate?
tert-butyl 2-imino-3-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 2-imino-3-methylpentanoate is sourced from PubChem (CID 89022762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).