(2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane

C11H23NO2 — CID 176863622

IUPAC(2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane
SMILESCC(C)OC[C@@H]1CNC(C)(C)CCO1
InChIInChI=1S/C11H23NO2/c1-9(2)14-8-10-7-12-11(3,4)5-6-13-10/h9-10,12H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyLUZFTUQPTWQKMA-JTQLQIEISA-N
MW201.31 g/mol
LogP1.57
Rot. Bonds3

About (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane

(2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane (PubChem CID 176863622) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane
PubChem CID176863622
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name(2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane
SMILESCC(C)OC[C@@H]1CNC(C)(C)CCO1
InChIInChI=1S/C11H23NO2/c1-9(2)14-8-10-7-12-11(3,4)5-6-13-10/h9-10,12H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyLUZFTUQPTWQKMA-JTQLQIEISA-N
XLogP1.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-6,6-difluoro-2-(propan-2-yloxymethyl)-1,4-oxazepane
CID 176863619
(2R)-2-(propan-2-yloxymethyl)-1,4-oxazepane
CID 176863330
5,5-diethyl-2-(propan-2-yloxymethyl)morpholine
CID 63988215
2-(propan-2-yloxymethyl)oxirane
CID 159998967
(2S)-2-(propan-2-yloxymethyl)-1,4-dioxane
CID 167458864
10-methyl-3-(propan-2-yloxymethyl)-4-oxa-1-azaspiro[5.5]undecane
CID 63988423
(2S)-4-propan-2-yl-2-(propan-2-yloxymethyl)morpholine
CID 174286235
5-(1,1-difluoroethyl)-2-(propan-2-yloxymethyl)morpholine
CID 167664753
(5R)-2,2-dimethyl-5-propan-2-ylpiperidine
CID 139339152
(2R,6S)-2-cyclopropyl-6-(propan-2-yloxymethyl)morpholine
CID 176863595
(2S,6S)-2-cyclopropyl-6-(propan-2-yloxymethyl)morpholine
CID 176863480
2-cyclopropyl-6-(propan-2-yloxymethyl)morpholine
CID 63988637

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane?
The IUPAC name of (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane (CID 176863622) is (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane.
What is the SMILES notation for (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane?
The canonical SMILES for (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane is CC(C)OC[C@@H]1CNC(C)(C)CCO1.
What is the InChIKey of (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane?
The InChIKey is LUZFTUQPTWQKMA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23NO2/c1-9(2)14-8-10-7-12-11(3,4)5-6-13-10/h9-10,12H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane?
(2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane has a molecular weight of 201.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-(propan-2-yloxymethyl)-1,4-oxazepane is sourced from PubChem (CID 176863622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).