ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate

C15H26N2O3 — CID 90933870

IUPACethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate
SMILES[H]/N=C/C(C(=O)OCC)/C(=N/CC(C)C)C1CCOCC1
InChIInChI=1S/C15H26N2O3/c1-4-20-15(18)13(9-16)14(17-10-11(2)3)12-5-7-19-8-6-12/h9,11-13,16H,4-8,10H2,1-3H3/b16-9+,17-14+
InChIKeyRUWXFVMYPQWSNM-LLYMPXGKSA-N
MW282.38 g/mol
LogP2.34
Rot. Bonds7

About ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate

ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate (PubChem CID 90933870) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate
PubChem CID90933870
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nameethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate
SMILES[H]/N=C/C(C(=O)OCC)/C(=N/CC(C)C)C1CCOCC1
InChIInChI=1S/C15H26N2O3/c1-4-20-15(18)13(9-16)14(17-10-11(2)3)12-5-7-19-8-6-12/h9,11-13,16H,4-8,10H2,1-3H3/b16-9+,17-14+
InChIKeyRUWXFVMYPQWSNM-LLYMPXGKSA-N
XLogP2.34
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-methyl-3-(methyliminomethyl)hexanoate
CID 123267067
Ethyl 5-methyl-3-propan-2-yliminohexanoate
CID 123410205
ethyl (3S)-5-methyl-3-(methyliminomethyl)hexanoate
CID 144277681
ethyl (3S)-3-methanimidoyl-5-methylhexanoate
CID 144277688
Ethyl 6-imino-4-methylhexanoate
CID 175267687

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate?
The IUPAC name of ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate (CID 90933870) is ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate.
What is the SMILES notation for ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate?
The canonical SMILES for ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate is [H]/N=C/C(C(=O)OCC)/C(=N/CC(C)C)C1CCOCC1.
What is the InChIKey of ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate?
The InChIKey is RUWXFVMYPQWSNM-LLYMPXGKSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-4-20-15(18)13(9-16)14(17-10-11(2)3)12-5-7-19-8-6-12/h9,11-13,16H,4-8,10H2,1-3H3/b16-9+,17-14+.
What are the key properties of ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate?
ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate has a molecular weight of 282.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methanimidoyl-3-(2-methylpropylimino)-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 90933870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).