tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate

C11H19F2NO4 — CID 175205474

IUPACtert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)OCC(F)(F)C1
InChIInChI=1S/C11H19F2NO4/c1-10(2,3)18-9(16)14-4-8(5-15)17-7-11(12,13)6-14/h8,15H,4-7H2,1-3H3
InChIKeyDRHYZWACCQANDN-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.25
Rot. Bonds1

About tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate

tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 175205474) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
PubChem CID175205474
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Nametert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CO)OCC(F)(F)C1
InChIInChI=1S/C11H19F2NO4/c1-10(2,3)18-9(16)14-4-8(5-15)17-7-11(12,13)6-14/h8,15H,4-7H2,1-3H3
InChIKeyDRHYZWACCQANDN-UHFFFAOYSA-N
XLogP1.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate 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 (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl (2S)-2-(hydroxymethyl)-6-methyl-1,4-oxazepane-4-carboxylate
CID 163209490
tert-butyl (6S)-2-(hydroxymethyl)-6-methylmorpholine-4-carboxylate
CID 146664765
tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 138112305
tert-butyl (2S,6R)-2-(hydroxymethyl)-6-propan-2-ylmorpholine-4-carboxylate
CID 169228635
tert-butyl 6-(hydroxymethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 71762894
tert-butyl (3R,5R)-3-(hydroxymethyl)-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxylate
CID 100911271
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 160517937
tert-butyl (2R)-2-(hydroxymethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
CID 94863807
tert-butyl 5-(hydroxymethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 155215367
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (1R,5R,6R)-6-(hydroxymethyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90183766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate (CID 175205474) is tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CC(CO)OCC(F)(F)C1.
What is the InChIKey of tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is DRHYZWACCQANDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-10(2,3)18-9(16)14-4-8(5-15)17-7-11(12,13)6-14/h8,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 267.27 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 175205474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).