(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

C13H14NO3- — CID 6927686

IUPAC(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1C[C@@H](C(=O)[O-])CC1=O
InChIInChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)/p-1/t9-,11-/m0/s1
InChIKeyCFGKWSDAMXTRHE-ONGXEEELSA-M
MW232.26 g/mol
LogP0.35
Rot. Bonds3

About (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 6927686) has the molecular formula C13H14NO3- and a molecular weight of 232.26 g/mol. Its IUPAC name is (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID6927686
Molecular FormulaC13H14NO3-
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESC[C@@H](c1ccccc1)N1C[C@@H](C(=O)[O-])CC1=O
InChIInChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)/p-1/t9-,11-/m0/s1
InChIKeyCFGKWSDAMXTRHE-ONGXEEELSA-M
XLogP0.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98909
1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)-
CID 207650
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
2,2-Dimethyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 60723604
Ethyl 1-benzyl-4,5-dioxopyrrolidine-3-carboxylate
CID 219271
2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 6927686) is (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is C[C@@H](c1ccccc1)N1C[C@@H](C(=O)[O-])CC1=O.
What is the InChIKey of (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is CFGKWSDAMXTRHE-ONGXEEELSA-M. The full InChI is InChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)/p-1/t9-,11-/m0/s1.
What are the key properties of (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
(3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 232.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 6927686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).