(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid

C13H15NO3 — CID 155387694

IUPAC(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyUJHLINFGICYWPQ-NWDGAFQWSA-N
MW233.27 g/mol
LogP1.33
Rot. Bonds2

About (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 155387694) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID155387694
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1
InChIInChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyUJHLINFGICYWPQ-NWDGAFQWSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid (CID 155387694) is (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid is CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is UJHLINFGICYWPQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155387694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).