2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane

C11H22N2O — CID 131207184

IUPAC2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane
SMILESCC1(C)CN(C2CCNC2)CCCO1
InChIInChI=1S/C11H22N2O/c1-11(2)9-13(6-3-7-14-11)10-4-5-12-8-10/h10,12H,3-9H2,1-2H3
InChIKeyOLYNGUVXEDHVEF-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds1

About 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane

2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane (PubChem CID 131207184) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane.

Molecular Properties

Compound Name2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane
PubChem CID131207184
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane
SMILESCC1(C)CN(C2CCNC2)CCCO1
InChIInChI=1S/C11H22N2O/c1-11(2)9-13(6-3-7-14-11)10-4-5-12-8-10/h10,12H,3-9H2,1-2H3
InChIKeyOLYNGUVXEDHVEF-UHFFFAOYSA-N
XLogP0.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane?
The IUPAC name of 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane (CID 131207184) is 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane.
What is the SMILES notation for 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane?
The canonical SMILES for 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane is CC1(C)CN(C2CCNC2)CCCO1.
What is the InChIKey of 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane?
The InChIKey is OLYNGUVXEDHVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-11(2)9-13(6-3-7-14-11)10-4-5-12-8-10/h10,12H,3-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane?
2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane has a molecular weight of 198.31 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-pyrrolidin-3-yl-1,4-oxazepane is sourced from PubChem (CID 131207184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).