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

C12H23N3O2 — CID 62976408

IUPACmethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CCN(C)C1
InChIInChI=1S/C12H23N3O2/c1-14-8-4-12(10-14,11(16)17-2)15-7-3-5-13-6-9-15/h13H,3-10H2,1-2H3
InChIKeyINVGVLBCZZXETP-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.47
Rot. Bonds2

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

methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate (PubChem CID 62976408) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
PubChem CID62976408
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Namemethyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(N2CCCNCC2)CCN(C)C1
InChIInChI=1S/C12H23N3O2/c1-14-8-4-12(10-14,11(16)17-2)15-7-3-5-13-6-9-15/h13H,3-10H2,1-2H3
InChIKeyINVGVLBCZZXETP-UHFFFAOYSA-N
XLogP-0.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate (CID 62976408) is methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate is COC(=O)C1(N2CCCNCC2)CCN(C)C1.
What is the InChIKey of methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate?
The InChIKey is INVGVLBCZZXETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-14-8-4-12(10-14,11(16)17-2)15-7-3-5-13-6-9-15/h13H,3-10H2,1-2H3.
What are the key properties of methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate?
methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 241.33 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,4-diazepan-1-yl)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 62976408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).