4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane

C11H22N2O — CID 82014639

IUPAC4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane
SMILESCC1(C)CC(N2CCCOCC2)CN1
InChIInChI=1S/C11H22N2O/c1-11(2)8-10(9-12-11)13-4-3-6-14-7-5-13/h10,12H,3-9H2,1-2H3
InChIKeyICEQQWDYIPJIOD-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds1

About 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane

4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane (PubChem CID 82014639) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane
PubChem CID82014639
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane
SMILESCC1(C)CC(N2CCCOCC2)CN1
InChIInChI=1S/C11H22N2O/c1-11(2)8-10(9-12-11)13-4-3-6-14-7-5-13/h10,12H,3-9H2,1-2H3
InChIKeyICEQQWDYIPJIOD-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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Related Compounds

3-(5,5-dimethylpyrrolidin-3-yl)-3-azaspiro[5.5]undecane
CID 82012901
4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride
CID 131875140
1-(5,5-dimethylpyrrolidin-3-yl)-3-methylpiperidine
CID 82014127
4-[(5,5-dimethylpyrrolidin-3-yl)methyl]morpholine
CID 117269817
4-(5,5-dimethylpyrrolidin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 82014137
1-[4-(5,5-dimethylpyrrolidin-3-yl)piperazin-1-yl]propan-1-one
CID 115269171
5-cyclopentyl-1,5-oxazocane
CID 174168377
3-(5,5-dimethylpyrrolidin-3-yl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 82013066
4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)morpholine
CID 24995982
4-(4,4-dimethylpyrrolidin-3-yl)morpholine
CID 91666792
(1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene
CID 139423545
4-cyclopropylmorpholine;ethane
CID 155594914

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane?
The IUPAC name of 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane (CID 82014639) is 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane?
The canonical SMILES for 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane is CC1(C)CC(N2CCCOCC2)CN1.
What is the InChIKey of 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane?
The InChIKey is ICEQQWDYIPJIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-11(2)8-10(9-12-11)13-4-3-6-14-7-5-13/h10,12H,3-9H2,1-2H3.
What are the key properties of 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane?
4-(5,5-dimethylpyrrolidin-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 4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane is sourced from PubChem (CID 82014639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).