3-methylbutyl 3-iminopropanoate

C8H15NO2 — CID 174690203

IUPAC3-methylbutyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCC(C)C
InChIInChI=1S/C8H15NO2/c1-7(2)4-6-11-8(10)3-5-9/h5,7,9H,3-4,6H2,1-2H3/b9-5+
InChIKeyLJOUUNIPLORCJU-WEVVVXLNSA-N
MW157.21 g/mol
LogP1.62
Rot. Bonds5

About 3-methylbutyl 3-iminopropanoate

3-methylbutyl 3-iminopropanoate (PubChem CID 174690203) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-methylbutyl 3-iminopropanoate.

Molecular Properties

Compound Name3-methylbutyl 3-iminopropanoate
PubChem CID174690203
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-methylbutyl 3-iminopropanoate
SMILES[H]/N=C/CC(=O)OCCC(C)C
InChIInChI=1S/C8H15NO2/c1-7(2)4-6-11-8(10)3-5-9/h5,7,9H,3-4,6H2,1-2H3/b9-5+
InChIKeyLJOUUNIPLORCJU-WEVVVXLNSA-N
XLogP1.62
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.62
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 3-methylbutyl 3-iminopropanoate?
The IUPAC name of 3-methylbutyl 3-iminopropanoate (CID 174690203) is 3-methylbutyl 3-iminopropanoate.
What is the SMILES notation for 3-methylbutyl 3-iminopropanoate?
The canonical SMILES for 3-methylbutyl 3-iminopropanoate is [H]/N=C/CC(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 3-iminopropanoate?
The InChIKey is LJOUUNIPLORCJU-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)4-6-11-8(10)3-5-9/h5,7,9H,3-4,6H2,1-2H3/b9-5+.
What are the key properties of 3-methylbutyl 3-iminopropanoate?
3-methylbutyl 3-iminopropanoate has a molecular weight of 157.21 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-iminopropanoate is sourced from PubChem (CID 174690203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).