5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium

C19H24N2O6 — CID 42609603

IUPAC5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-].OCC[NH+](CO)CO
InChIInChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;6-2-1-5(3-7)4-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-4H2
InChIKeyYQIAQXODNKISMV-UHFFFAOYSA-N
MW376.41 g/mol
LogP-2.28
Rot. Bonds7

About 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium

5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium (PubChem CID 42609603) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium.

Molecular Properties

Compound Name5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium
PubChem CID42609603
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium
SMILESO=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-].OCC[NH+](CO)CO
InChIInChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;6-2-1-5(3-7)4-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-4H2
InChIKeyYQIAQXODNKISMV-UHFFFAOYSA-N
XLogP-2.28
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium?
The IUPAC name of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium (CID 42609603) is 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium.
What is the SMILES notation for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium?
The canonical SMILES for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium is O=C(c1ccccc1)c1ccc2n1CCC2C(=O)[O-].OCC[NH+](CO)CO.
What is the InChIKey of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium?
The InChIKey is YQIAQXODNKISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;6-2-1-5(3-7)4-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-4H2.
What are the key properties of 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium?
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium has a molecular weight of 376.41 g/mol, XLogP of -2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate;2-hydroxyethyl-bis(hydroxymethyl)azanium is sourced from PubChem (CID 42609603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).