octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C24H34N2O3 — CID 149251772

IUPACoctyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCn2c(C(=O)c3cccn3CCC)ccc21
InChIInChI=1S/C24H34N2O3/c1-3-5-6-7-8-9-18-29-24(28)19-14-17-26-20(19)12-13-22(26)23(27)21-11-10-16-25(21)15-4-2/h10-13,16,19H,3-9,14-15,17-18H2,1-2H3
InChIKeyPVSGYRSHEKJTRE-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.32
Rot. Bonds12

About octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 149251772) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameoctyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID149251772
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Nameoctyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCCCCCCCCOC(=O)C1CCn2c(C(=O)c3cccn3CCC)ccc21
InChIInChI=1S/C24H34N2O3/c1-3-5-6-7-8-9-18-29-24(28)19-14-17-26-20(19)12-13-22(26)23(27)21-11-10-16-25(21)15-4-2/h10-13,16,19H,3-9,14-15,17-18H2,1-2H3
InChIKeyPVSGYRSHEKJTRE-UHFFFAOYSA-N
XLogP5.32
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 149251772) is octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is CCCCCCCCOC(=O)C1CCn2c(C(=O)c3cccn3CCC)ccc21.
What is the InChIKey of octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is PVSGYRSHEKJTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-3-5-6-7-8-9-18-29-24(28)19-14-17-26-20(19)12-13-22(26)23(27)21-11-10-16-25(21)15-4-2/h10-13,16,19H,3-9,14-15,17-18H2,1-2H3.
What are the key properties of octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-(1-propylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 149251772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).