methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate

C12H19NO5 — CID 54469992

IUPACmethyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(OC(=O)CCC(C)C)C1=O
InChIInChI=1S/C12H19NO5/c1-8(2)4-5-10(14)18-13-7-6-9(11(13)15)12(16)17-3/h8-9H,4-7H2,1-3H3
InChIKeyXHQRCWHTFBMQFW-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.90
Rot. Bonds5

About methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate

methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate (PubChem CID 54469992) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate
PubChem CID54469992
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(OC(=O)CCC(C)C)C1=O
InChIInChI=1S/C12H19NO5/c1-8(2)4-5-10(14)18-13-7-6-9(11(13)15)12(16)17-3/h8-9H,4-7H2,1-3H3
InChIKeyXHQRCWHTFBMQFW-UHFFFAOYSA-N
XLogP0.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate (CID 54469992) is methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate is COC(=O)C1CCN(OC(=O)CCC(C)C)C1=O.
What is the InChIKey of methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is XHQRCWHTFBMQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-8(2)4-5-10(14)18-13-7-6-9(11(13)15)12(16)17-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate?
methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylpentanoyloxy)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 54469992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).