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

C12H20FNO3 — CID 91243056

IUPACethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate
SMILESCCOC(=O)C(F)=CC[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/t9-/m0/s1
InChIKeyQHAHAGUYZPMALM-VIFPVBQESA-N
MW245.29 g/mol
LogP1.86
Rot. Bonds4

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

ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate (PubChem CID 91243056) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate
PubChem CID91243056
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate
SMILESCCOC(=O)C(F)=CC[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/t9-/m0/s1
InChIKeyQHAHAGUYZPMALM-VIFPVBQESA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606439
methyl (E)-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]hex-2-enoate
CID 58778549
ethyl (Z)-2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate
CID 59883063
tert-butyl (4S)-4-[(Z)-4-ethoxy-3-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59915515
tert-butyl 4-[(Z)-5-ethoxy-4-fluoro-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 60033064
Tert-butyl 4-(5-ethoxy-4-fluoro-5-oxopent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 76836301
tert-butyl (4S)-4-(5-ethoxy-4-fluoro-5-oxopent-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91013811
tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91560974
ethyl (Z)-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enoate
CID 170967180
tert-butyl (4S)-4-[(Z)-4-ethoxy-2-fluoro-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102421475
2-pyrrolidin-1-ylethyl (E)-4-oxopent-2-enoate
CID 117849463
tert-butyl (4S)-4-(4-ethoxy-3-fluoro-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;methane
CID 162130067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate?
The IUPAC name of ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate (CID 91243056) is ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate.
What is the SMILES notation for ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate?
The canonical SMILES for ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate is CCOC(=O)C(F)=CC[C@H]1COC(C)(C)N1C.
What is the InChIKey of ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate?
The InChIKey is QHAHAGUYZPMALM-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of ethyl 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate?
ethyl 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 2-fluoro-4-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-2-enoate is sourced from PubChem (CID 91243056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).