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

C12H15NO2 — CID 10104399

IUPAC(2S,4S)-4-benzylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2ccccc2)CN1
InChIInChI=1S/C12H15NO2/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11-/m0/s1
InChIKeyJQVMMZMKXGQVGQ-QWRGUYRKSA-N
MW205.26 g/mol
LogP1.29
Rot. Bonds3

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

(2S,4S)-4-benzylpyrrolidine-2-carboxylic acid (PubChem CID 10104399) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-benzylpyrrolidine-2-carboxylic acid
PubChem CID10104399
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2S,4S)-4-benzylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2ccccc2)CN1
InChIInChI=1S/C12H15NO2/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11-/m0/s1
InChIKeyJQVMMZMKXGQVGQ-QWRGUYRKSA-N
XLogP1.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid (CID 10104399) is (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Cc2ccccc2)CN1.
What is the InChIKey of (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid?
The InChIKey is JQVMMZMKXGQVGQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(15)11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-benzylpyrrolidine-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-benzylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10104399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).