tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H22FNO5 — CID 12072724

IUPACtert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)/C(F)=C/[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO5/c1-13(2,3)21-12(18)16-9(8-20-14(16,4)5)7-10(15)11(17)19-6/h7,9H,8H2,1-6H3/b10-7-/t9-/m0/s1
InChIKeyAZNCBTFSTCGAHB-CBFJXKFUSA-N
MW303.33 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 12072724) has the molecular formula C14H22FNO5 and a molecular weight of 303.33 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID12072724
Molecular FormulaC14H22FNO5
Molecular Weight303.33 g/mol
Exact Mass303.15
IUPAC Nametert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)/C(F)=C/[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO5/c1-13(2,3)21-12(18)16-9(8-20-14(16,4)5)7-10(15)11(17)19-6/h7,9H,8H2,1-6H3/b10-7-/t9-/m0/s1
InChIKeyAZNCBTFSTCGAHB-CBFJXKFUSA-N
XLogP2.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 12072724) is tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)/C(F)=C/[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AZNCBTFSTCGAHB-CBFJXKFUSA-N. The full InChI is InChI=1S/C14H22FNO5/c1-13(2,3)21-12(18)16-9(8-20-14(16,4)5)7-10(15)11(17)19-6/h7,9H,8H2,1-6H3/b10-7-/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 303.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 12072724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).