ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

C14H22FNO4 — CID 156732112

IUPACethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)CC1
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)9-6-7-10(15)11(8-9)16-13(18)20-14(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,16,18)/t10-,11-/m0/s1
InChIKeyNIODXIGUOVHUNU-QWRGUYRKSA-N
MW287.33 g/mol
LogP2.50
Rot. Bonds3

About ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (PubChem CID 156732112) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
PubChem CID156732112
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Nameethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)CC1
InChIInChI=1S/C14H22FNO4/c1-5-19-12(17)9-6-7-10(15)11(8-9)16-13(18)20-14(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,16,18)/t10-,11-/m0/s1
InChIKeyNIODXIGUOVHUNU-QWRGUYRKSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (CID 156732112) is ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)[C@@H](F)CC1.
What is the InChIKey of ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The InChIKey is NIODXIGUOVHUNU-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-5-19-12(17)9-6-7-10(15)11(8-9)16-13(18)20-14(2,3)4/h8,10-11H,5-7H2,1-4H3,(H,16,18)/t10-,11-/m0/s1.
What are the key properties of ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 156732112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).