dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C22H26N2O6 — CID 70184775

IUPACdimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(N(C)CCOC(C)=O)cc2)n2c1CCC2
InChIInChI=1S/C22H26N2O6/c1-14(25)30-13-12-23(2)16-9-7-15(8-10-16)20-19(22(27)29-4)18(21(26)28-3)17-6-5-11-24(17)20/h7-10H,5-6,11-13H2,1-4H3
InChIKeyVZZUFFQDSJGLEW-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.67
Rot. Bonds7

About dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 70184775) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID70184775
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namedimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(N(C)CCOC(C)=O)cc2)n2c1CCC2
InChIInChI=1S/C22H26N2O6/c1-14(25)30-13-12-23(2)16-9-7-15(8-10-16)20-19(22(27)29-4)18(21(26)28-3)17-6-5-11-24(17)20/h7-10H,5-6,11-13H2,1-4H3
InChIKeyVZZUFFQDSJGLEW-UHFFFAOYSA-N
XLogP2.67
TPSA87.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 70184775) is dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc(N(C)CCOC(C)=O)cc2)n2c1CCC2.
What is the InChIKey of dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is VZZUFFQDSJGLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14(25)30-13-12-23(2)16-9-7-15(8-10-16)20-19(22(27)29-4)18(21(26)28-3)17-6-5-11-24(17)20/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[2-acetyloxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 70184775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).