(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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Related Compounds

(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
[(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 71070557
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
methyl 4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylate
CID 53410403
methyl (2R,4R)-4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylate
CID 98006511
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
(2S,4R)-4-octadecanoyloxypyrrolidine-2-carboxylic acid
CID 102380312
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
(2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid
CID 10227798

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).