ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate

C15H27N3O3 — CID 50970872

IUPACethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)CN2CCCN(C)CC2)CCC1
InChIInChI=1S/C15H27N3O3/c1-3-21-14(20)15(6-4-7-15)16-13(19)12-18-9-5-8-17(2)10-11-18/h3-12H2,1-2H3,(H,16,19)
InChIKeyDUBDIQYTXOIQOY-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.23
Rot. Bonds5

About ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate

ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate (PubChem CID 50970872) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate
PubChem CID50970872
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nameethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)CN2CCCN(C)CC2)CCC1
InChIInChI=1S/C15H27N3O3/c1-3-21-14(20)15(6-4-7-15)16-13(19)12-18-9-5-8-17(2)10-11-18/h3-12H2,1-2H3,(H,16,19)
InChIKeyDUBDIQYTXOIQOY-UHFFFAOYSA-N
XLogP0.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate (CID 50970872) is ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate is CCOC(=O)C1(NC(=O)CN2CCCN(C)CC2)CCC1.
What is the InChIKey of ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate?
The InChIKey is DUBDIQYTXOIQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-3-21-14(20)15(6-4-7-15)16-13(19)12-18-9-5-8-17(2)10-11-18/h3-12H2,1-2H3,(H,16,19).
What are the key properties of ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate?
ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 50970872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).