ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate

C12H20FNO3 — CID 59883063

IUPACethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate
SMILESCCOC(=O)/C(F)=C/C[C@H]1COC(C)(C)N1C
InChIInChI=1S/C12H20FNO3/c1-5-16-11(15)10(13)7-6-9-8-17-12(2,3)14(9)4/h7,9H,5-6,8H2,1-4H3/b10-7-/t9-/m0/s1
InChIKeyQHAHAGUYZPMALM-CBFJXKFUSA-N
MW245.29 g/mol
LogP1.86
Rot. Bonds4

About ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate

ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate (PubChem CID 59883063) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate
PubChem CID59883063
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nameethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate
SMILESCCOC(=O)/C(F)=C/C[C@H]1COC(C)(C)N1C
InChIInChI=1S/C12H20FNO3/c1-5-16-11(15)10(13)7-6-9-8-17-12(2,3)14(9)4/h7,9H,5-6,8H2,1-4H3/b10-7-/t9-/m0/s1
InChIKeyQHAHAGUYZPMALM-CBFJXKFUSA-N
XLogP1.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate (CID 59883063) is ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate is CCOC(=O)/C(F)=C/C[C@H]1COC(C)(C)N1C.
What is the InChIKey of ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate?
The InChIKey is QHAHAGUYZPMALM-CBFJXKFUSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-5-16-11(15)10(13)7-6-9-8-17-12(2,3)14(9)4/h7,9H,5-6,8H2,1-4H3/b10-7-/t9-/m0/s1.
What are the key properties of ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate?
ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate has a molecular weight of 245.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate is sourced from PubChem (CID 59883063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).