(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C15H22ClNO3 — CID 75430248

IUPAC(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccc(C)c(OCCN2CCC[C@H]2C(=O)O)c1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-11-5-6-12(2)14(10-11)19-9-8-16-7-3-4-13(16)15(17)18;/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyZFZPOPSZVQCONM-ZOWNYOTGSA-N
MW299.80 g/mol
LogP2.65
Rot. Bonds5

About (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 75430248) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID75430248
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccc(C)c(OCCN2CCC[C@H]2C(=O)O)c1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-11-5-6-12(2)14(10-11)19-9-8-16-7-3-4-13(16)15(17)18;/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyZFZPOPSZVQCONM-ZOWNYOTGSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
CID 43442169
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
[1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927215
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909139
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 79028219
[(2R)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 62736389
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
ethyl 1-[2-(2-methylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 62028747

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 75430248) is (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cc1ccc(C)c(OCCN2CCC[C@H]2C(=O)O)c1.Cl.
What is the InChIKey of (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is ZFZPOPSZVQCONM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-11-5-6-12(2)14(10-11)19-9-8-16-7-3-4-13(16)15(17)18;/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,17,18);1H/t13-;/m0./s1.
What are the key properties of (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 75430248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).