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

C13H19F2NO4 — CID 170566562

IUPACethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)(F)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19F2NO4/c1-5-19-10(17)8-6-9(13(14,15)7-8)16-11(18)20-12(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,18)/t9-/m0/s1
InChIKeyKNXQXXAYJFMDKA-VIFPVBQESA-N
MW291.29 g/mol
LogP2.41
Rot. Bonds3

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

ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate (PubChem CID 170566562) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
PubChem CID170566562
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Nameethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CC(F)(F)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19F2NO4/c1-5-19-10(17)8-6-9(13(14,15)7-8)16-11(18)20-12(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,18)/t9-/m0/s1
InChIKeyKNXQXXAYJFMDKA-VIFPVBQESA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The IUPAC name of ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate (CID 170566562) is ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The canonical SMILES for ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate is CCOC(=O)C1=CC(F)(F)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
The InChIKey is KNXQXXAYJFMDKA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-5-19-10(17)8-6-9(13(14,15)7-8)16-11(18)20-12(2,3)4/h7,9H,5-6H2,1-4H3,(H,16,18)/t9-/m0/s1.
What are the key properties of ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate?
ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate has a molecular weight of 291.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate is sourced from PubChem (CID 170566562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).