(2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid

C13H15NO3 — CID 18662957

IUPAC(2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC[C@H](c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C13H15NO3/c1-9(15)14-8-7-11(12(14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyPTZHHHNZUQJBRX-NEPJUHHUSA-N
MW233.27 g/mol
LogP1.48
Rot. Bonds2

About (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid

(2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 18662957) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID18662957
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC[C@H](c2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C13H15NO3/c1-9(15)14-8-7-11(12(14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyPTZHHHNZUQJBRX-NEPJUHHUSA-N
XLogP1.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid (CID 18662957) is (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid is CC(=O)N1CC[C@H](c2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is PTZHHHNZUQJBRX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)14-8-7-11(12(14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid?
(2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-acetyl-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18662957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).