[(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate

C20H26FNO4 — CID 134961759

IUPAC[(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(c2ccc(F)cc2)=CCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO4/c1-13(23)25-12-17-16(14-8-10-15(21)11-9-14)6-5-7-18(17)22-19(24)26-20(2,3)4/h6,8-11,17-18H,5,7,12H2,1-4H3,(H,22,24)/t17-,18-/m1/s1
InChIKeyKRNBNBLGBFCLLE-QZTJIDSGSA-N
MW363.43 g/mol
LogP4.08
Rot. Bonds4

About [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate

[(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate (PubChem CID 134961759) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate
PubChem CID134961759
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name[(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C(c2ccc(F)cc2)=CCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO4/c1-13(23)25-12-17-16(14-8-10-15(21)11-9-14)6-5-7-18(17)22-19(24)26-20(2,3)4/h6,8-11,17-18H,5,7,12H2,1-4H3,(H,22,24)/t17-,18-/m1/s1
InChIKeyKRNBNBLGBFCLLE-QZTJIDSGSA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate?
The IUPAC name of [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate (CID 134961759) is [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate.
What is the SMILES notation for [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate?
The canonical SMILES for [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate is CC(=O)OC[C@@H]1C(c2ccc(F)cc2)=CCC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate?
The InChIKey is KRNBNBLGBFCLLE-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-13(23)25-12-17-16(14-8-10-15(21)11-9-14)6-5-7-18(17)22-19(24)26-20(2,3)4/h6,8-11,17-18H,5,7,12H2,1-4H3,(H,22,24)/t17-,18-/m1/s1.
What are the key properties of [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate?
[(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate has a molecular weight of 363.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-2-(4-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-2-en-1-yl]methyl acetate is sourced from PubChem (CID 134961759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).