ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate

C12H22FNO2 — CID 174680585

IUPACethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)C(F)NC1CCCCC1
InChIInChI=1S/C12H22FNO2/c1-3-16-12(15)9(2)11(13)14-10-7-5-4-6-8-10/h9-11,14H,3-8H2,1-2H3
InChIKeyURCMLRGDLUJEBS-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.40
Rot. Bonds5

About ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate

ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate (PubChem CID 174680585) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate
PubChem CID174680585
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Nameethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)C(F)NC1CCCCC1
InChIInChI=1S/C12H22FNO2/c1-3-16-12(15)9(2)11(13)14-10-7-5-4-6-8-10/h9-11,14H,3-8H2,1-2H3
InChIKeyURCMLRGDLUJEBS-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 75145895
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ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]propanoate
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ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
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CID 54892505

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate?
The IUPAC name of ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate (CID 174680585) is ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate?
The canonical SMILES for ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate is CCOC(=O)C(C)C(F)NC1CCCCC1.
What is the InChIKey of ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate?
The InChIKey is URCMLRGDLUJEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-3-16-12(15)9(2)11(13)14-10-7-5-4-6-8-10/h9-11,14H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate?
ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate has a molecular weight of 231.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclohexylamino)-3-fluoro-2-methylpropanoate is sourced from PubChem (CID 174680585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).