(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid

C11H13NO2 — CID 12805582

IUPAC(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1
InChIInChI=1S/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyJHHOFXBPLJDHOR-ZJUUUORDSA-N
MW191.23 g/mol
LogP1.22
Rot. Bonds2

About (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid

(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 12805582) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID12805582
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1
InChIInChI=1S/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
InChIKeyJHHOFXBPLJDHOR-ZJUUUORDSA-N
XLogP1.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid (CID 12805582) is (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1.
What is the InChIKey of (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is JHHOFXBPLJDHOR-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1.
What are the key properties of (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12805582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).