ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate

C13H25N3O2 — CID 62976410

IUPACethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(N2CCCNCC2)CCN(C)C1
InChIInChI=1S/C13H25N3O2/c1-3-18-12(17)13(5-9-15(2)11-13)16-8-4-6-14-7-10-16/h14H,3-11H2,1-2H3
InChIKeyBQGCOQJKMBSKDK-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.08
Rot. Bonds3

About ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate

ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 62976410) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
PubChem CID62976410
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nameethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(N2CCCNCC2)CCN(C)C1
InChIInChI=1S/C13H25N3O2/c1-3-18-12(17)13(5-9-15(2)11-13)16-8-4-6-14-7-10-16/h14H,3-11H2,1-2H3
InChIKeyBQGCOQJKMBSKDK-UHFFFAOYSA-N
XLogP-0.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate
CID 54895081
methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
CID 62976408
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
ethyl 3,3,5,5-tetramethyl-1-piperazin-1-ylcyclohexane-1-carboxylate
CID 115999232
ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089166
ethyl 1-amino-4-piperidin-1-ylpiperidine-4-carboxylate
CID 143410783
ethyl 1-piperidin-1-ylcyclohexane-1-carboxylate;hydrochloride
CID 117066897
ethyl 1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carboxylate
CID 106873028
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
tert-butyl 1-(1,4-diazepan-1-yl)cyclobutane-1-carboxylate
CID 167715885
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
diethyl 1-methylpiperidine-4,4-dicarboxylate
CID 121001338

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate (CID 62976410) is ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate is CCOC(=O)C1(N2CCCNCC2)CCN(C)C1.
What is the InChIKey of ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is BQGCOQJKMBSKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-3-18-12(17)13(5-9-15(2)11-13)16-8-4-6-14-7-10-16/h14H,3-11H2,1-2H3.
What are the key properties of ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate?
ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 255.36 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 62976410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).