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

C9H17NO2 — CID 57231374

IUPACmethyl 3-imino-2,4,4-trimethylpentanoate
SMILES[H]/N=C(\C(C)C(=O)OC)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-6(8(11)12-5)7(10)9(2,3)4/h6,10H,1-5H3/b10-7+
InChIKeyXSMDFXSIEXHKGC-JXMROGBWSA-N
MW171.24 g/mol
LogP1.86
Rot. Bonds2

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

methyl 3-imino-2,4,4-trimethylpentanoate (PubChem CID 57231374) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-imino-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Namemethyl 3-imino-2,4,4-trimethylpentanoate
PubChem CID57231374
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-imino-2,4,4-trimethylpentanoate
SMILES[H]/N=C(\C(C)C(=O)OC)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-6(8(11)12-5)7(10)9(2,3)4/h6,10H,1-5H3/b10-7+
InChIKeyXSMDFXSIEXHKGC-JXMROGBWSA-N
XLogP1.86
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 3-imino-2,4,4-trimethylpentanoate?
The IUPAC name of methyl 3-imino-2,4,4-trimethylpentanoate (CID 57231374) is methyl 3-imino-2,4,4-trimethylpentanoate.
What is the SMILES notation for methyl 3-imino-2,4,4-trimethylpentanoate?
The canonical SMILES for methyl 3-imino-2,4,4-trimethylpentanoate is [H]/N=C(\C(C)C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 3-imino-2,4,4-trimethylpentanoate?
The InChIKey is XSMDFXSIEXHKGC-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(8(11)12-5)7(10)9(2,3)4/h6,10H,1-5H3/b10-7+.
What are the key properties of methyl 3-imino-2,4,4-trimethylpentanoate?
methyl 3-imino-2,4,4-trimethylpentanoate has a molecular weight of 171.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-2,4,4-trimethylpentanoate is sourced from PubChem (CID 57231374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).