(2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid

C14H19NO2 — CID 54583759

IUPAC(2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cccc(C[C@@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C14H19NO2/c1-2-10-4-3-5-11(6-10)7-12-8-13(14(16)17)15-9-12/h3-6,12-13,15H,2,7-9H2,1H3,(H,16,17)/t12-,13-/m0/s1
InChIKeyDDIXEDKPDKKLIU-STQMWFEESA-N
MW233.31 g/mol
LogP1.85
Rot. Bonds4

About (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 54583759) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID54583759
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cccc(C[C@@H]2CN[C@H](C(=O)O)C2)c1
InChIInChI=1S/C14H19NO2/c1-2-10-4-3-5-11(6-10)7-12-8-13(14(16)17)15-9-12/h3-6,12-13,15H,2,7-9H2,1H3,(H,16,17)/t12-,13-/m0/s1
InChIKeyDDIXEDKPDKKLIU-STQMWFEESA-N
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 54583759) is (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid is CCc1cccc(C[C@@H]2CN[C@H](C(=O)O)C2)c1.
What is the InChIKey of (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DDIXEDKPDKKLIU-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-10-4-3-5-11(6-10)7-12-8-13(14(16)17)15-9-12/h3-6,12-13,15H,2,7-9H2,1H3,(H,16,17)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3-ethylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54583759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).