2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride

C13H18ClNO2 — CID 119031136

IUPAC2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
SMILESCl.O=C(O)C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C13H17NO2.ClH/c15-13(16)12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10H2,(H,15,16);1H
InChIKeyZTHAILBJAGBDTB-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.37
Rot. Bonds4

About 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride

2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride (PubChem CID 119031136) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
PubChem CID119031136
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
SMILESCl.O=C(O)C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C13H17NO2.ClH/c15-13(16)12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10H2,(H,15,16);1H
InChIKeyZTHAILBJAGBDTB-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-one chloride
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3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylpropanoic acid
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2-(4-ethylphenyl)-3-piperidin-1-ylpropanoic acid
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3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121
3-[3-(aminomethyl)piperidin-1-yl]-2-phenylpropanoic acid
CID 64558858
3-(azepan-1-yl)-2-(2-methylphenyl)propanoic acid
CID 117244237
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
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CID 63075263

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride?
The IUPAC name of 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride (CID 119031136) is 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride?
The canonical SMILES for 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride is Cl.O=C(O)C(CN1CCCC1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride?
The InChIKey is ZTHAILBJAGBDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.ClH/c15-13(16)12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h1-3,6-7,12H,4-5,8-10H2,(H,15,16);1H.
What are the key properties of 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride?
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride has a molecular weight of 255.75 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride is sourced from PubChem (CID 119031136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).