methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate

C9H17NO3 — CID 142792160

IUPACmethyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate
SMILESCOC(=O)C/N=C(/CC(C)C)OC
InChIInChI=1S/C9H17NO3/c1-7(2)5-8(12-3)10-6-9(11)13-4/h7H,5-6H2,1-4H3/b10-8-
InChIKeyHHFPCSLQPLASGS-NTMALXAHSA-N
MW187.24 g/mol
LogP1.25
Rot. Bonds4

About methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate

methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate (PubChem CID 142792160) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate
PubChem CID142792160
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate
SMILESCOC(=O)C/N=C(/CC(C)C)OC
InChIInChI=1S/C9H17NO3/c1-7(2)5-8(12-3)10-6-9(11)13-4/h7H,5-6H2,1-4H3/b10-8-
InChIKeyHHFPCSLQPLASGS-NTMALXAHSA-N
XLogP1.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate?
The IUPAC name of methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate (CID 142792160) is methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate.
What is the SMILES notation for methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate?
The canonical SMILES for methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate is COC(=O)C/N=C(/CC(C)C)OC.
What is the InChIKey of methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate?
The InChIKey is HHFPCSLQPLASGS-NTMALXAHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)5-8(12-3)10-6-9(11)13-4/h7H,5-6H2,1-4H3/b10-8-.
What are the key properties of methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate?
methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate has a molecular weight of 187.24 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methoxy-3-methylbutylidene)amino]acetate is sourced from PubChem (CID 142792160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).