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

C13H19NO4 — CID 54019999

IUPAC2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESCCC(C)COC(=O)C1CC2CCC(=O)N2C1=O
InChIInChI=1S/C13H19NO4/c1-3-8(2)7-18-13(17)10-6-9-4-5-11(15)14(9)12(10)16/h8-10H,3-7H2,1-2H3
InChIKeyKYGJNMWLOFTZNG-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.11
Rot. Bonds4

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

2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (PubChem CID 54019999) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Name2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
PubChem CID54019999
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
SMILESCCC(C)COC(=O)C1CC2CCC(=O)N2C1=O
InChIInChI=1S/C13H19NO4/c1-3-8(2)7-18-13(17)10-6-9-4-5-11(15)14(9)12(10)16/h8-10H,3-7H2,1-2H3
InChIKeyKYGJNMWLOFTZNG-UHFFFAOYSA-N
XLogP1.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The IUPAC name of 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate (CID 54019999) is 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate.
What is the SMILES notation for 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The canonical SMILES for 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is CCC(C)COC(=O)C1CC2CCC(=O)N2C1=O.
What is the InChIKey of 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
The InChIKey is KYGJNMWLOFTZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-8(2)7-18-13(17)10-6-9-4-5-11(15)14(9)12(10)16/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate?
2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 54019999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).