methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate

C9H15NO3 — CID 95986853

IUPACmethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@@H]1C(C)C
InChIInChI=1S/C9H15NO3/c1-5(2)6-4-10-8(11)7(6)9(12)13-3/h5-7H,4H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyHHZXWJIRZPILAN-RQJHMYQMSA-N
MW185.22 g/mol
LogP0.18
Rot. Bonds2

About methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate

methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 95986853) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID95986853
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@@H]1C(C)C
InChIInChI=1S/C9H15NO3/c1-5(2)6-4-10-8(11)7(6)9(12)13-3/h5-7H,4H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyHHZXWJIRZPILAN-RQJHMYQMSA-N
XLogP0.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.18
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 (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate (CID 95986853) is methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC[C@@H]1C(C)C.
What is the InChIKey of methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is HHZXWJIRZPILAN-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5(2)6-4-10-8(11)7(6)9(12)13-3/h5-7H,4H2,1-3H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate?
methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 95986853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).