methyl 4-methyl-1,4-diazepane-5-carboxylate

C8H16N2O2 — CID 174500451

IUPACmethyl 4-methyl-1,4-diazepane-5-carboxylate
SMILESCOC(=O)C1CCNCCN1C
InChIInChI=1S/C8H16N2O2/c1-10-6-5-9-4-3-7(10)8(11)12-2/h7,9H,3-6H2,1-2H3
InChIKeyMOZWIEFVHNXXDM-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.55
Rot. Bonds1

About methyl 4-methyl-1,4-diazepane-5-carboxylate

methyl 4-methyl-1,4-diazepane-5-carboxylate (PubChem CID 174500451) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is methyl 4-methyl-1,4-diazepane-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1,4-diazepane-5-carboxylate
PubChem CID174500451
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Namemethyl 4-methyl-1,4-diazepane-5-carboxylate
SMILESCOC(=O)C1CCNCCN1C
InChIInChI=1S/C8H16N2O2/c1-10-6-5-9-4-3-7(10)8(11)12-2/h7,9H,3-6H2,1-2H3
InChIKeyMOZWIEFVHNXXDM-UHFFFAOYSA-N
XLogP-0.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1,4-diazepane-5-carboxylate?
The IUPAC name of methyl 4-methyl-1,4-diazepane-5-carboxylate (CID 174500451) is methyl 4-methyl-1,4-diazepane-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-1,4-diazepane-5-carboxylate?
The canonical SMILES for methyl 4-methyl-1,4-diazepane-5-carboxylate is COC(=O)C1CCNCCN1C.
What is the InChIKey of methyl 4-methyl-1,4-diazepane-5-carboxylate?
The InChIKey is MOZWIEFVHNXXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-10-6-5-9-4-3-7(10)8(11)12-2/h7,9H,3-6H2,1-2H3.
What are the key properties of methyl 4-methyl-1,4-diazepane-5-carboxylate?
methyl 4-methyl-1,4-diazepane-5-carboxylate has a molecular weight of 172.23 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1,4-diazepane-5-carboxylate is sourced from PubChem (CID 174500451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).