(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

C15H19NO3 — CID 94217803

IUPAC(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCC[C@@H](C)N1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-10(2)16-13(17)9-12(15(18)19)14(16)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,18,19)/t10-,12-,14-/m1/s1
InChIKeyLBTSSENZJINNDI-MPKXVKKWSA-N
MW261.32 g/mol
LogP2.46
Rot. Bonds4

About (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 94217803) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID94217803
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCC[C@@H](C)N1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-10(2)16-13(17)9-12(15(18)19)14(16)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,18,19)/t10-,12-,14-/m1/s1
InChIKeyLBTSSENZJINNDI-MPKXVKKWSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-yl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 53214378
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
(2R,3S)-1-(2-methylpropyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217785
2-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379249
2-(3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379294
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 99119850
(2R,3R)-1-(2-hydroxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 125421430
1-benzyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 4025878
2-(2-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379248
(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 98189841
(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94769672

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid (CID 94217803) is (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is CC[C@@H](C)N1C(=O)C[C@@H](C(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is LBTSSENZJINNDI-MPKXVKKWSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-10(2)16-13(17)9-12(15(18)19)14(16)11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,18,19)/t10-,12-,14-/m1/s1.
What are the key properties of (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid?
(2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2R)-butan-2-yl]-5-oxo-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94217803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).