(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid

C19H28ClNO3 — CID 25005854

IUPAC(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCc1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C19H28ClNO3/c1-2-3-4-5-6-7-8-14-9-10-18(16(20)11-14)24-15-12-17(19(22)23)21-13-15/h9-11,15,17,21H,2-8,12-13H2,1H3,(H,22,23)/t15-,17-/m0/s1
InChIKeyQHXKGPRJXDUECQ-RDJZCZTQSA-N
MW353.89 g/mol
LogP4.44
Rot. Bonds10

About (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 25005854) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID25005854
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCc1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C19H28ClNO3/c1-2-3-4-5-6-7-8-14-9-10-18(16(20)11-14)24-15-12-17(19(22)23)21-13-15/h9-11,15,17,21H,2-8,12-13H2,1H3,(H,22,23)/t15-,17-/m0/s1
InChIKeyQHXKGPRJXDUECQ-RDJZCZTQSA-N
XLogP4.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid (CID 25005854) is (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid is CCCCCCCCc1ccc(O[C@@H]2CN[C@H](C(=O)O)C2)c(Cl)c1.
What is the InChIKey of (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is QHXKGPRJXDUECQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-2-3-4-5-6-7-8-14-9-10-18(16(20)11-14)24-15-12-17(19(22)23)21-13-15/h9-11,15,17,21H,2-8,12-13H2,1H3,(H,22,23)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 353.89 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25005854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).