2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate

C14H21NO4 — CID 70454945

IUPAC2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
SMILESCC(C)COC(=O)CCC1CC(=O)N2C(=O)CCC12
InChIInChI=1S/C14H21NO4/c1-9(2)8-19-14(18)6-3-10-7-13(17)15-11(10)4-5-12(15)16/h9-11H,3-8H2,1-2H3
InChIKeyKZBCETJOSIZZJL-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.50
Rot. Bonds5

About 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate

2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate (PubChem CID 70454945) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
PubChem CID70454945
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
SMILESCC(C)COC(=O)CCC1CC(=O)N2C(=O)CCC12
InChIInChI=1S/C14H21NO4/c1-9(2)8-19-14(18)6-3-10-7-13(17)15-11(10)4-5-12(15)16/h9-11H,3-8H2,1-2H3
InChIKeyKZBCETJOSIZZJL-UHFFFAOYSA-N
XLogP1.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The IUPAC name of 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate (CID 70454945) is 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The canonical SMILES for 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate is CC(C)COC(=O)CCC1CC(=O)N2C(=O)CCC12.
What is the InChIKey of 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The InChIKey is KZBCETJOSIZZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)8-19-14(18)6-3-10-7-13(17)15-11(10)4-5-12(15)16/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate has a molecular weight of 267.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate is sourced from PubChem (CID 70454945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).