tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H22FNO3 — CID 11207668

IUPACtert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](/C=C/CF)COC1(C)C
InChIInChI=1S/C13H22FNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m0/s1
InChIKeyHGDNYEBDQCKOGL-FGEFZZPRSA-N
MW259.32 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11207668) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11207668
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Nametert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](/C=C/CF)COC1(C)C
InChIInChI=1S/C13H22FNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m0/s1
InChIKeyHGDNYEBDQCKOGL-FGEFZZPRSA-N
XLogP2.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,2-Dimethyl-4-vinyloxazolidine-3-carboxylic acid tert-butyl ester
CID 10878894
tert-butyl (4R)-4-[(E)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139264117
tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139264118
tert-butyl (4R)-2,2-dimethyl-4-[(E)-2-tributylstannylethenyl]-1,3-oxazolidine-3-carboxylate
CID 10697188
tert-butyl (4R)-4-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10807963
(R)-tert-Butyl 4-(3-hydroxyprop-1-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11448263
Tert-butyl 2,2-dimethyl-4-vinyloxazolidine-3-carboxylate
CID 13905152
tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 42642988
tert-butyl (4R)-4-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638937
tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993
tert-butyl 4-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22298066
(4S)-4-[2-(Trifluoromethyl)-3,3,3-trifluoro-1-propenyl]-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester
CID 11360475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11207668) is tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](/C=C/CF)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HGDNYEBDQCKOGL-FGEFZZPRSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h6-7,10H,8-9H2,1-5H3/b7-6+/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11207668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).