(3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane

C11H22N2O — CID 162494791

IUPAC(3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane
SMILESC[C@H]1CN(CC2(C)COC2)CCCN1
InChIInChI=1S/C11H22N2O/c1-10-6-13(5-3-4-12-10)7-11(2)8-14-9-11/h10,12H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyXSABAEKYYCCOPY-JTQLQIEISA-N
MW198.31 g/mol
LogP0.71
Rot. Bonds2

About (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane

(3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane (PubChem CID 162494791) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane
PubChem CID162494791
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name(3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane
SMILESC[C@H]1CN(CC2(C)COC2)CCCN1
InChIInChI=1S/C11H22N2O/c1-10-6-13(5-3-4-12-10)7-11(2)8-14-9-11/h10,12H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyXSABAEKYYCCOPY-JTQLQIEISA-N
XLogP0.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane?
The IUPAC name of (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane (CID 162494791) is (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane is C[C@H]1CN(CC2(C)COC2)CCCN1.
What is the InChIKey of (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane?
The InChIKey is XSABAEKYYCCOPY-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22N2O/c1-10-6-13(5-3-4-12-10)7-11(2)8-14-9-11/h10,12H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane?
(3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane has a molecular weight of 198.31 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(3-methyloxetan-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 162494791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).