ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate

C17H23NO3 — CID 135021017

IUPACethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(C(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C17H23NO3/c1-5-21-16(20)14-13(12-9-7-6-8-10-12)11-18(15(14)19)17(2,3)4/h6-10,13-14H,5,11H2,1-4H3/t13-,14-/m0/s1
InChIKeyIFKBQLDLIMMLHP-KBPBESRZSA-N
MW289.38 g/mol
LogP2.59
Rot. Bonds3

About ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate

ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 135021017) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID135021017
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N(C(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C17H23NO3/c1-5-21-16(20)14-13(12-9-7-6-8-10-12)11-18(15(14)19)17(2,3)4/h6-10,13-14H,5,11H2,1-4H3/t13-,14-/m0/s1
InChIKeyIFKBQLDLIMMLHP-KBPBESRZSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
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)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate (CID 135021017) is ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)N(C(C)(C)C)C[C@H]1c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is IFKBQLDLIMMLHP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-21-16(20)14-13(12-9-7-6-8-10-12)11-18(15(14)19)17(2,3)4/h6-10,13-14H,5,11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-tert-butyl-2-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 135021017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).