oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate

C12H18N2O3 — CID 91540458

IUPACoxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate
SMILES[H]/N=C(\C(CC)CC)C(C#N)C(=O)OC1COC1
InChIInChI=1S/C12H18N2O3/c1-3-8(4-2)11(14)10(5-13)12(15)17-9-6-16-7-9/h8-10,14H,3-4,6-7H2,1-2H3/b14-11+
InChIKeyGKWRIVZXOLXWNT-SDNWHVSQSA-N
MW238.29 g/mol
LogP1.52
Rot. Bonds6

About oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate

oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate (PubChem CID 91540458) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate.

Molecular Properties

Compound Nameoxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate
PubChem CID91540458
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameoxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate
SMILES[H]/N=C(\C(CC)CC)C(C#N)C(=O)OC1COC1
InChIInChI=1S/C12H18N2O3/c1-3-8(4-2)11(14)10(5-13)12(15)17-9-6-16-7-9/h8-10,14H,3-4,6-7H2,1-2H3/b14-11+
InChIKeyGKWRIVZXOLXWNT-SDNWHVSQSA-N
XLogP1.52
TPSA83.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate?
The IUPAC name of oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate (CID 91540458) is oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate.
What is the SMILES notation for oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate?
The canonical SMILES for oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate is [H]/N=C(\C(CC)CC)C(C#N)C(=O)OC1COC1.
What is the InChIKey of oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate?
The InChIKey is GKWRIVZXOLXWNT-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-8(4-2)11(14)10(5-13)12(15)17-9-6-16-7-9/h8-10,14H,3-4,6-7H2,1-2H3/b14-11+.
What are the key properties of oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate?
oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate has a molecular weight of 238.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2-cyano-4-ethyl-3-iminohexanoate is sourced from PubChem (CID 91540458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).