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

C15H24FNO4 — CID 177043290

IUPACmethyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1CC=C(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h7,10,12H,5-6,8-9H2,1-4H3,(H,17,19)/t10?,12-/m0/s1
InChIKeyZFFSXIWRSJQZOL-KFJBMODSSA-N
MW301.36 g/mol
LogP3.10
Rot. Bonds4

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

methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177043290) has the molecular formula C15H24FNO4 and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID177043290
Molecular FormulaC15H24FNO4
Molecular Weight301.36 g/mol
Exact Mass301.17
IUPAC Namemethyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1CC=C(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H24FNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h7,10,12H,5-6,8-9H2,1-4H3,(H,17,19)/t10?,12-/m0/s1
InChIKeyZFFSXIWRSJQZOL-KFJBMODSSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177043290) is methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CC1CC=C(F)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZFFSXIWRSJQZOL-KFJBMODSSA-N. The full InChI is InChI=1S/C15H24FNO4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-5-7-11(16)8-6-10/h7,10,12H,5-6,8-9H2,1-4H3,(H,17,19)/t10?,12-/m0/s1.
What are the key properties of methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 301.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-fluorocyclohex-3-en-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177043290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).