ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate

C12H24N2O3 — CID 62536282

IUPACethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(COC)N1CCCNCC1
InChIInChI=1S/C12H24N2O3/c1-4-17-11(15)12(2,10-16-3)14-8-5-6-13-7-9-14/h13H,4-10H2,1-3H3
InChIKeyRBULYLBIXXTTAQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.25
Rot. Bonds5

About ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate

ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate (PubChem CID 62536282) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
PubChem CID62536282
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nameethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(COC)N1CCCNCC1
InChIInChI=1S/C12H24N2O3/c1-4-17-11(15)12(2,10-16-3)14-8-5-6-13-7-9-14/h13H,4-10H2,1-3H3
InChIKeyRBULYLBIXXTTAQ-UHFFFAOYSA-N
XLogP0.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
CID 54890908
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895
ethyl 4-methoxy-2,4-dimethyl-2-piperazin-1-ylpentanoate
CID 54895223
ethyl 2-methyl-2-piperazin-1-ylnonanoate
CID 61002741
ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate
CID 114276047
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
CID 114832094
2-(1,4-diazepan-1-yl)-2-propylpentanamide
CID 61005752
2-(azepan-1-yl)-3-methoxy-2-methylpropanoic acid
CID 62535285
methyl 2-(1,4-diazepan-1-yl)-2,3-dimethylbutanoate
CID 62488796
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
methyl 2-methyl-2-piperazin-1-yloctanoate
CID 54894792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate?
The IUPAC name of ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate (CID 62536282) is ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate is CCOC(=O)C(C)(COC)N1CCCNCC1.
What is the InChIKey of ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate?
The InChIKey is RBULYLBIXXTTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-17-11(15)12(2,10-16-3)14-8-5-6-13-7-9-14/h13H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate?
ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate has a molecular weight of 244.33 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 62536282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).