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

C16H30N4O4 — CID 22889204

IUPACmethyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
SMILESCOC(=O)CN1CCN2CCN(CC1)CCN(CC(=O)OC)CC2
InChIInChI=1S/C16H30N4O4/c1-23-15(21)13-19-9-5-17-3-4-18(6-10-19)8-12-20(11-7-17)14-16(22)24-2/h3-14H2,1-2H3
InChIKeyKMQMZUASAIUTCK-UHFFFAOYSA-N
MW342.44 g/mol
LogP-1.43
Rot. Bonds4

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

methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate (PubChem CID 22889204) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
PubChem CID22889204
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Namemethyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
SMILESCOC(=O)CN1CCN2CCN(CC1)CCN(CC(=O)OC)CC2
InChIInChI=1S/C16H30N4O4/c1-23-15(21)13-19-9-5-17-3-4-18(6-10-19)8-12-20(11-7-17)14-16(22)24-2/h3-14H2,1-2H3
InChIKeyKMQMZUASAIUTCK-UHFFFAOYSA-N
XLogP-1.43
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate with MolForge

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Related Compounds

2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
methyl 2-morpholin-4-ylacetate
CID 1268178
methyl 2-(6-azaspiro[2.5]octan-6-yl)acetate
CID 130684620
methyl 2-[4-(2-methoxy-2-oxoethyl)-7-(2-methylperoxyethyl)-1,4,7-triazonan-1-yl]acetate
CID 18740700
methyl 2-(4-bromopiperidin-1-yl)acetate
CID 156858791
methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate
CID 83084878
methyl 2-(4-butanoylpiperazin-1-yl)acetate
CID 61238524
methyl 2-[7,10-diethyl-1-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclotetradec-12-en-4-yl]acetate
CID 167146936
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
methyl 2-[4-(2-aminopropanoyl)piperazin-1-yl]acetate
CID 60953142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate?
The IUPAC name of methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate (CID 22889204) is methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate.
What is the SMILES notation for methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate?
The canonical SMILES for methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate is COC(=O)CN1CCN2CCN(CC1)CCN(CC(=O)OC)CC2.
What is the InChIKey of methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate?
The InChIKey is KMQMZUASAIUTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O4/c1-23-15(21)13-19-9-5-17-3-4-18(6-10-19)8-12-20(11-7-17)14-16(22)24-2/h3-14H2,1-2H3.
What are the key properties of methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate?
methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate has a molecular weight of 342.44 g/mol, XLogP of -1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate is sourced from PubChem (CID 22889204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).