methyl 2-imino-3,3,4-trimethylpentanoate

C9H17NO2 — CID 11745081

IUPACmethyl 2-imino-3,3,4-trimethylpentanoate
SMILES[H]/N=C(\C(=O)OC)C(C)(C)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)9(3,4)7(10)8(11)12-5/h6,10H,1-5H3/b10-7+
InChIKeyMGOKLWHMODHODF-JXMROGBWSA-N
MW171.24 g/mol
LogP1.86
Rot. Bonds3

About methyl 2-imino-3,3,4-trimethylpentanoate

methyl 2-imino-3,3,4-trimethylpentanoate (PubChem CID 11745081) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-imino-3,3,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-imino-3,3,4-trimethylpentanoate
PubChem CID11745081
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-imino-3,3,4-trimethylpentanoate
SMILES[H]/N=C(\C(=O)OC)C(C)(C)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)9(3,4)7(10)8(11)12-5/h6,10H,1-5H3/b10-7+
InChIKeyMGOKLWHMODHODF-JXMROGBWSA-N
XLogP1.86
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.86
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 methyl 2-imino-3,3,4-trimethylpentanoate?
The IUPAC name of methyl 2-imino-3,3,4-trimethylpentanoate (CID 11745081) is methyl 2-imino-3,3,4-trimethylpentanoate.
What is the SMILES notation for methyl 2-imino-3,3,4-trimethylpentanoate?
The canonical SMILES for methyl 2-imino-3,3,4-trimethylpentanoate is [H]/N=C(\C(=O)OC)C(C)(C)C(C)C.
What is the InChIKey of methyl 2-imino-3,3,4-trimethylpentanoate?
The InChIKey is MGOKLWHMODHODF-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)9(3,4)7(10)8(11)12-5/h6,10H,1-5H3/b10-7+.
What are the key properties of methyl 2-imino-3,3,4-trimethylpentanoate?
methyl 2-imino-3,3,4-trimethylpentanoate has a molecular weight of 171.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-3,3,4-trimethylpentanoate is sourced from PubChem (CID 11745081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).