ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

C14H22FNO4 — CID 56590360

IUPACethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](F)C=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)10-8-9(15)6-7-11(10)16-13(18)20-14(2,3)4/h6-7,9-11H,5,8H2,1-4H3,(H,16,18)/t9-,10+,11+/m1/s1
InChIKeyFOWDGJKQMIIPIP-VWYCJHECSA-N
MW287.33 g/mol
LogP2.36
Rot. Bonds3

About ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 56590360) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID56590360
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Nameethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](F)C=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)10-8-9(15)6-7-11(10)16-13(18)20-14(2,3)4/h6-7,9-11H,5,8H2,1-4H3,(H,16,18)/t9-,10+,11+/m1/s1
InChIKeyFOWDGJKQMIIPIP-VWYCJHECSA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420537
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
ethyl (1S,2S,3S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837030
cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 56590455
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfinamoyl]cyclopropane-1-carboxylate
CID 155013029
ethyl 4-amino-2-ethylcyclopentane-1-carboxylate;ethyl 2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 161055882
ethyl (1S,2R,3S,4R)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 135018673
ethyl (1R,2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837198
ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 24808704

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (CID 56590360) is ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@H]1C[C@H](F)C=C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is FOWDGJKQMIIPIP-VWYCJHECSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-5-19-12(17)10-8-9(15)6-7-11(10)16-13(18)20-14(2,3)4/h6-7,9-11H,5,8H2,1-4H3,(H,16,18)/t9-,10+,11+/m1/s1.
What are the key properties of ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 56590360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).