pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate

C13H19NO4 — CID 54458524

IUPACpentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESCCCCCOC(=O)C1CC2CCC(=O)N2C1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-7-18-13(17)10-8-9-5-6-11(15)14(9)12(10)16/h9-10H,2-8H2,1H3
InChIKeyWZXSQAFUQJQUAD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.26
Rot. Bonds5

About pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate

pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (PubChem CID 54458524) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Namepentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
PubChem CID54458524
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namepentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESCCCCCOC(=O)C1CC2CCC(=O)N2C1=O
InChIInChI=1S/C13H19NO4/c1-2-3-4-7-18-13(17)10-8-9-5-6-11(15)14(9)12(10)16/h9-10H,2-8H2,1H3
InChIKeyWZXSQAFUQJQUAD-UHFFFAOYSA-N
XLogP1.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The IUPAC name of pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (CID 54458524) is pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.
What is the SMILES notation for pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The canonical SMILES for pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is CCCCCOC(=O)C1CC2CCC(=O)N2C1=O.
What is the InChIKey of pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The InChIKey is WZXSQAFUQJQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-4-7-18-13(17)10-8-9-5-6-11(15)14(9)12(10)16/h9-10H,2-8H2,1H3.
What are the key properties of pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 54458524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).