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

C12H18FNO4 — CID 146177844

IUPACmethyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](F)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18FNO4/c1-12(2,3)18-11(16)14-9-6-7(5-8(9)13)10(15)17-4/h5,8-9H,6H2,1-4H3,(H,14,16)/t8-,9-/m0/s1
InChIKeyBGFRWJQIDQPUAA-IUCAKERBSA-N
MW259.28 g/mol
LogP1.72
Rot. Bonds2

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

methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate (PubChem CID 146177844) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
PubChem CID146177844
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Namemethyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](F)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18FNO4/c1-12(2,3)18-11(16)14-9-6-7(5-8(9)13)10(15)17-4/h5,8-9H,6H2,1-4H3,(H,14,16)/t8-,9-/m0/s1
InChIKeyBGFRWJQIDQPUAA-IUCAKERBSA-N
XLogP1.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate (CID 146177844) is methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate is COC(=O)C1=C[C@H](F)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The InChIKey is BGFRWJQIDQPUAA-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-12(2,3)18-11(16)14-9-6-7(5-8(9)13)10(15)17-4/h5,8-9H,6H2,1-4H3,(H,14,16)/t8-,9-/m0/s1.
What are the key properties of methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate has a molecular weight of 259.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate is sourced from PubChem (CID 146177844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).