ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate

C13H22N2O4 — CID 54281313

IUPACethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)NC1CCCCC1)CC(=O)OCC
InChIInChI=1S/C13H22N2O4/c1-2-18-12(16)8-10(14)9-19-13(17)15-11-6-4-3-5-7-11/h11,14H,2-9H2,1H3,(H,15,17)/b14-10+
InChIKeyRQYZBPUSOBCNKF-GXDHUFHOSA-N
MW270.33 g/mol
LogP2.02
Rot. Bonds6

About ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate

ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate (PubChem CID 54281313) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate
PubChem CID54281313
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)NC1CCCCC1)CC(=O)OCC
InChIInChI=1S/C13H22N2O4/c1-2-18-12(16)8-10(14)9-19-13(17)15-11-6-4-3-5-7-11/h11,14H,2-9H2,1H3,(H,15,17)/b14-10+
InChIKeyRQYZBPUSOBCNKF-GXDHUFHOSA-N
XLogP2.02
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate?
The IUPAC name of ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate (CID 54281313) is ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate.
What is the SMILES notation for ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate?
The canonical SMILES for ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate is [H]/N=C(/COC(=O)NC1CCCCC1)CC(=O)OCC.
What is the InChIKey of ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate?
The InChIKey is RQYZBPUSOBCNKF-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-18-12(16)8-10(14)9-19-13(17)15-11-6-4-3-5-7-11/h11,14H,2-9H2,1H3,(H,15,17)/b14-10+.
What are the key properties of ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate?
ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate has a molecular weight of 270.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylcarbamoyloxy)-3-iminobutanoate is sourced from PubChem (CID 54281313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).