tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate

C12H20FNO4 — CID 68522276

IUPACtert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC/C(=C(\F)CO)C1
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(16)14-4-5-17-8-9(6-14)10(13)7-15/h15H,4-8H2,1-3H3/b10-9-
InChIKeyLUBHPXQJQSDSBK-KTKRTIGZSA-N
MW261.29 g/mol
LogP1.47
Rot. Bonds1

About tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate

tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate (PubChem CID 68522276) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate
PubChem CID68522276
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Nametert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC/C(=C(\F)CO)C1
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(16)14-4-5-17-8-9(6-14)10(13)7-15/h15H,4-8H2,1-3H3/b10-9-
InChIKeyLUBHPXQJQSDSBK-KTKRTIGZSA-N
XLogP1.47
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
CID 21064050
tert-butyl morpholine-4-carboxylate;propan-1-ol
CID 145379856
tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
CID 171640499
tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
CID 122547457
tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate
CID 162217455
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 3-(morpholine-4-carbonylamino)azetidine-1-carboxylate
CID 171991186
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-1-fluoroethylidene]piperidine-1-carboxylate
CID 91098321
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate (CID 68522276) is tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOC/C(=C(\F)CO)C1.
What is the InChIKey of tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate?
The InChIKey is LUBHPXQJQSDSBK-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-12(2,3)18-11(16)14-4-5-17-8-9(6-14)10(13)7-15/h15H,4-8H2,1-3H3/b10-9-.
What are the key properties of tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate?
tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate has a molecular weight of 261.29 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 68522276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).