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

C10H17NO3 — CID 639928

IUPACethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC[C@@H]1C(C)C
InChIInChI=1S/C10H17NO3/c1-4-14-10(13)8-7(6(2)3)5-11-9(8)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyNYTXSHQLUKIAEA-SFYZADRCSA-N
MW199.25 g/mol
LogP0.57
Rot. Bonds3

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

ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate (PubChem CID 639928) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
PubChem CID639928
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC[C@@H]1C(C)C
InChIInChI=1S/C10H17NO3/c1-4-14-10(13)8-7(6(2)3)5-11-9(8)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyNYTXSHQLUKIAEA-SFYZADRCSA-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 ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate (CID 639928) is ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)NC[C@@H]1C(C)C.
What is the InChIKey of ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate?
The InChIKey is NYTXSHQLUKIAEA-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-14-10(13)8-7(6(2)3)5-11-9(8)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate?
ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-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 ethyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 639928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).