tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C12H22FNO3 — CID 170604055

IUPACtert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22FNO3/c1-8(13)9-7-16-12(5,6)14(9)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3/t8?,9-/m0/s1
InChIKeyPXHNIBBWABIMBK-GKAPJAKFSA-N
MW247.31 g/mol
LogP2.72
Rot. Bonds1

About tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 170604055) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID170604055
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22FNO3/c1-8(13)9-7-16-12(5,6)14(9)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3/t8?,9-/m0/s1
InChIKeyPXHNIBBWABIMBK-GKAPJAKFSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 170604055) is tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PXHNIBBWABIMBK-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-8(13)9-7-16-12(5,6)14(9)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3/t8?,9-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 247.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 170604055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).