(2S)-2-methyl-1,4-oxazepane

C6H13NO — CID 28806954

IUPAC(2S)-2-methyl-1,4-oxazepane
SMILESC[C@H]1CNCCCO1
InChIInChI=1S/C6H13NO/c1-6-5-7-3-2-4-8-6/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyHQKJQSCCAMQSPY-LURJTMIESA-N
MW115.18 g/mol
LogP0.38
Rot. Bonds

About (2S)-2-methyl-1,4-oxazepane

(2S)-2-methyl-1,4-oxazepane (PubChem CID 28806954) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is (2S)-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name(2S)-2-methyl-1,4-oxazepane
PubChem CID28806954
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name(2S)-2-methyl-1,4-oxazepane
SMILESC[C@H]1CNCCCO1
InChIInChI=1S/C6H13NO/c1-6-5-7-3-2-4-8-6/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKeyHQKJQSCCAMQSPY-LURJTMIESA-N
XLogP0.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1,4-oxazepane?
The IUPAC name of (2S)-2-methyl-1,4-oxazepane (CID 28806954) is (2S)-2-methyl-1,4-oxazepane.
What is the SMILES notation for (2S)-2-methyl-1,4-oxazepane?
The canonical SMILES for (2S)-2-methyl-1,4-oxazepane is C[C@H]1CNCCCO1.
What is the InChIKey of (2S)-2-methyl-1,4-oxazepane?
The InChIKey is HQKJQSCCAMQSPY-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NO/c1-6-5-7-3-2-4-8-6/h6-7H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-methyl-1,4-oxazepane?
(2S)-2-methyl-1,4-oxazepane has a molecular weight of 115.18 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1,4-oxazepane is sourced from PubChem (CID 28806954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).