methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate

C9H18N2O2 — CID 118068295

IUPACmethyl 1,4-dimethyl-1,4-diazepane-6-carboxylate
SMILESCOC(=O)C1CN(C)CCN(C)C1
InChIInChI=1S/C9H18N2O2/c1-10-4-5-11(2)7-8(6-10)9(12)13-3/h8H,4-7H2,1-3H3
InChIKeyNXBYRIVVTABYNO-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.35
Rot. Bonds1

About methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate

methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate (PubChem CID 118068295) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-1,4-diazepane-6-carboxylate
PubChem CID118068295
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namemethyl 1,4-dimethyl-1,4-diazepane-6-carboxylate
SMILESCOC(=O)C1CN(C)CCN(C)C1
InChIInChI=1S/C9H18N2O2/c1-10-4-5-11(2)7-8(6-10)9(12)13-3/h8H,4-7H2,1-3H3
InChIKeyNXBYRIVVTABYNO-UHFFFAOYSA-N
XLogP-0.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
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methyl 1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadec-15-ene-6-carboxylate
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methyl 1-methylpyrazolidine-4-carboxylate
CID 84648948
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
CID 58854681
methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 2771296
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
methyl 1-butanoylazetidine-3-carboxylate
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methyl 1-methyl-3,4-dihydro-2H-pyridine-3-carboxylate
CID 20975306
formyl 1-methylazetidine-3-carboxylate
CID 174524829

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate?
The IUPAC name of methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate (CID 118068295) is methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate.
What is the SMILES notation for methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate?
The canonical SMILES for methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate is COC(=O)C1CN(C)CCN(C)C1.
What is the InChIKey of methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate?
The InChIKey is NXBYRIVVTABYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-10-4-5-11(2)7-8(6-10)9(12)13-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate?
methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate has a molecular weight of 186.25 g/mol, XLogP of -0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate is sourced from PubChem (CID 118068295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).