(2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid

C12H13NO4 — CID 57332579

IUPAC(2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid
SMILESO=C(O[C@H]1CN[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C12H13NO4/c14-11(15)10-6-9(7-13-10)17-12(16)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)/t9-,10+/m1/s1
InChIKeySNGFONXAAYKVPO-ZJUUUORDSA-N
MW235.24 g/mol
LogP0.66
Rot. Bonds3

About (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid

(2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid (PubChem CID 57332579) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid
PubChem CID57332579
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid
SMILESO=C(O[C@H]1CN[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C12H13NO4/c14-11(15)10-6-9(7-13-10)17-12(16)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)/t9-,10+/m1/s1
InChIKeySNGFONXAAYKVPO-ZJUUUORDSA-N
XLogP0.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid (CID 57332579) is (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid is O=C(O[C@H]1CN[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid?
The InChIKey is SNGFONXAAYKVPO-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(15)10-6-9(7-13-10)17-12(16)8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid?
(2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzoyloxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57332579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).