(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid

C14H19NO3 — CID 54775495

IUPAC(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
SMILESCCCN1C[C@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3/c1-2-8-15-10-12(9-13(15)14(16)17)18-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyQHWWDUVUCNSWNF-OLZOCXBDSA-N
MW249.31 g/mol
LogP2.00
Rot. Bonds5

About (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid

(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid (PubChem CID 54775495) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
PubChem CID54775495
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
SMILESCCCN1C[C@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H19NO3/c1-2-8-15-10-12(9-13(15)14(16)17)18-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,16,17)/t12-,13+/m1/s1
InChIKeyQHWWDUVUCNSWNF-OLZOCXBDSA-N
XLogP2.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid (CID 54775495) is (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid is CCCN1C[C@H](Oc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid?
The InChIKey is QHWWDUVUCNSWNF-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-8-15-10-12(9-13(15)14(16)17)18-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54775495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).