propan-2-yl 2-oxopyrrolidine-3-carboxylate

C8H13NO3 — CID 10057961

IUPACpropan-2-yl 2-oxopyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)C1CCNC1=O
InChIInChI=1S/C8H13NO3/c1-5(2)12-8(11)6-3-4-9-7(6)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyMEJVWLWMKYPPLK-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.07
Rot. Bonds2

About propan-2-yl 2-oxopyrrolidine-3-carboxylate

propan-2-yl 2-oxopyrrolidine-3-carboxylate (PubChem CID 10057961) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is propan-2-yl 2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-oxopyrrolidine-3-carboxylate
PubChem CID10057961
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namepropan-2-yl 2-oxopyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)C1CCNC1=O
InChIInChI=1S/C8H13NO3/c1-5(2)12-8(11)6-3-4-9-7(6)10/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyMEJVWLWMKYPPLK-UHFFFAOYSA-N
XLogP0.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 propan-2-yl 2-oxopyrrolidine-3-carboxylate?
The IUPAC name of propan-2-yl 2-oxopyrrolidine-3-carboxylate (CID 10057961) is propan-2-yl 2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-oxopyrrolidine-3-carboxylate is CC(C)OC(=O)C1CCNC1=O.
What is the InChIKey of propan-2-yl 2-oxopyrrolidine-3-carboxylate?
The InChIKey is MEJVWLWMKYPPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)12-8(11)6-3-4-9-7(6)10/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of propan-2-yl 2-oxopyrrolidine-3-carboxylate?
propan-2-yl 2-oxopyrrolidine-3-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 10057961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).