methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate

C16H32N4O4 — CID 18740699

IUPACmethyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
SMILESCOOCCN1CCN2CCN(CC1)CCN(CC(=O)OC)CC2
InChIInChI=1S/C16H32N4O4/c1-22-16(21)15-20-11-9-17-3-4-18(10-12-20)6-8-19(7-5-17)13-14-24-23-2/h3-15H2,1-2H3
InChIKeyNSOQUVLXYGMYBB-UHFFFAOYSA-N
MW344.46 g/mol
LogP-1.03
Rot. Bonds6

About methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate

methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate (PubChem CID 18740699) has the molecular formula C16H32N4O4 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
PubChem CID18740699
Molecular FormulaC16H32N4O4
Molecular Weight344.46 g/mol
Exact Mass344.24
IUPAC Namemethyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
SMILESCOOCCN1CCN2CCN(CC1)CCN(CC(=O)OC)CC2
InChIInChI=1S/C16H32N4O4/c1-22-16(21)15-20-11-9-17-3-4-18(10-12-20)6-8-19(7-5-17)13-14-24-23-2/h3-15H2,1-2H3
InChIKeyNSOQUVLXYGMYBB-UHFFFAOYSA-N
XLogP-1.03
TPSA57.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate 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 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate?
The IUPAC name of methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate (CID 18740699) is methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate.
What is the SMILES notation for methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate?
The canonical SMILES for methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate is COOCCN1CCN2CCN(CC1)CCN(CC(=O)OC)CC2.
What is the InChIKey of methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate?
The InChIKey is NSOQUVLXYGMYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O4/c1-22-16(21)15-20-11-9-17-3-4-18(10-12-20)6-8-19(7-5-17)13-14-24-23-2/h3-15H2,1-2H3.
What are the key properties of methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate?
methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate has a molecular weight of 344.46 g/mol, XLogP of -1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(2-methylperoxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate is sourced from PubChem (CID 18740699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).