methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate

C10H17NO3 — CID 44548147

IUPACmethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NCC1CC(C)C
InChIInChI=1S/C10H17NO3/c1-6(2)4-7-5-11-9(12)8(7)10(13)14-3/h6-8H,4-5H2,1-3H3,(H,11,12)
InChIKeyNPWOTNDDGVJLOH-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.57
Rot. Bonds3

About methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate

methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 44548147) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID44548147
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NCC1CC(C)C
InChIInChI=1S/C10H17NO3/c1-6(2)4-7-5-11-9(12)8(7)10(13)14-3/h6-8H,4-5H2,1-3H3,(H,11,12)
InChIKeyNPWOTNDDGVJLOH-UHFFFAOYSA-N
XLogP0.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.57
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 methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate (CID 44548147) is methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate is COC(=O)C1C(=O)NCC1CC(C)C.
What is the InChIKey of methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is NPWOTNDDGVJLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6(2)4-7-5-11-9(12)8(7)10(13)14-3/h6-8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate?
methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 44548147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).