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

C20H24N2O5 — CID 70185360

IUPACdimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(N(C)CCO)cc2)n2c1CCC2
InChIInChI=1S/C20H24N2O5/c1-21(11-12-23)14-8-6-13(7-9-14)18-17(20(25)27-3)16(19(24)26-2)15-5-4-10-22(15)18/h6-9,23H,4-5,10-12H2,1-3H3
InChIKeyIUNKODLGHPNCFS-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.10
Rot. Bonds6

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

dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 70185360) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID70185360
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namedimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(-c2ccc(N(C)CCO)cc2)n2c1CCC2
InChIInChI=1S/C20H24N2O5/c1-21(11-12-23)14-8-6-13(7-9-14)18-17(20(25)27-3)16(19(24)26-2)15-5-4-10-22(15)18/h6-9,23H,4-5,10-12H2,1-3H3
InChIKeyIUNKODLGHPNCFS-UHFFFAOYSA-N
XLogP2.10
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 70185360) is dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc(N(C)CCO)cc2)n2c1CCC2.
What is the InChIKey of dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is IUNKODLGHPNCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-21(11-12-23)14-8-6-13(7-9-14)18-17(20(25)27-3)16(19(24)26-2)15-5-4-10-22(15)18/h6-9,23H,4-5,10-12H2,1-3H3.
What are the key properties of dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 70185360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).