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

C22H26N2O6 — CID 142636459

IUPACdimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCCC(=O)OCCNc1ccc(-c2c(C(=O)OC)c(C(=O)OC)c3n2CCC3)cc1
InChIInChI=1S/C22H26N2O6/c1-4-17(25)30-13-11-23-15-9-7-14(8-10-15)20-19(22(27)29-3)18(21(26)28-2)16-6-5-12-24(16)20/h7-10,23H,4-6,11-13H2,1-3H3
InChIKeyALYNXTULCXFZSF-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.04
Rot. Bonds8

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

dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 142636459) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID142636459
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namedimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCCC(=O)OCCNc1ccc(-c2c(C(=O)OC)c(C(=O)OC)c3n2CCC3)cc1
InChIInChI=1S/C22H26N2O6/c1-4-17(25)30-13-11-23-15-9-7-14(8-10-15)20-19(22(27)29-3)18(21(26)28-2)16-6-5-12-24(16)20/h7-10,23H,4-6,11-13H2,1-3H3
InChIKeyALYNXTULCXFZSF-UHFFFAOYSA-N
XLogP3.04
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 142636459) is dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is CCC(=O)OCCNc1ccc(-c2c(C(=O)OC)c(C(=O)OC)c3n2CCC3)cc1.
What is the InChIKey of dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is ALYNXTULCXFZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-4-17(25)30-13-11-23-15-9-7-14(8-10-15)20-19(22(27)29-3)18(21(26)28-2)16-6-5-12-24(16)20/h7-10,23H,4-6,11-13H2,1-3H3.
What are the key properties of dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 414.46 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(2-propanoyloxyethylamino)phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 142636459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).