methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H22FNO4 — CID 163275856

IUPACmethyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC=C(F)CC1
InChIInChI=1S/C14H22FNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h7,9,11H,5-6,8H2,1-4H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyGNBFGAHYEILPOL-ONGXEEELSA-N
MW287.33 g/mol
LogP2.71
Rot. Bonds3

About methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 163275856) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID163275856
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Namemethyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC=C(F)CC1
InChIInChI=1S/C14H22FNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h7,9,11H,5-6,8H2,1-4H3,(H,16,18)/t9-,11-/m0/s1
InChIKeyGNBFGAHYEILPOL-ONGXEEELSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 163275856) is methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC=C(F)CC1.
What is the InChIKey of methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is GNBFGAHYEILPOL-ONGXEEELSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-5-7-10(15)8-6-9/h7,9,11H,5-6,8H2,1-4H3,(H,16,18)/t9-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 287.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 163275856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).