3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid

C17H23NO2 — CID 117436283

IUPAC3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CC(c1ccccc1CN1CCCC1)C1CC1
InChIInChI=1S/C17H23NO2/c19-17(20)11-16(13-7-8-13)15-6-2-1-5-14(15)12-18-9-3-4-10-18/h1-2,5-6,13,16H,3-4,7-12H2,(H,19,20)
InChIKeyYOUBDOFADNPQJJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.25
Rot. Bonds6

About 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid

3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid (PubChem CID 117436283) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid
PubChem CID117436283
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CC(c1ccccc1CN1CCCC1)C1CC1
InChIInChI=1S/C17H23NO2/c19-17(20)11-16(13-7-8-13)15-6-2-1-5-14(15)12-18-9-3-4-10-18/h1-2,5-6,13,16H,3-4,7-12H2,(H,19,20)
InChIKeyYOUBDOFADNPQJJ-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-cyclopropyl-3-[2-(4-methyl-3-oxopiperazin-1-yl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid (CID 117436283) is 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid is O=C(O)CC(c1ccccc1CN1CCCC1)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is YOUBDOFADNPQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-17(20)11-16(13-7-8-13)15-6-2-1-5-14(15)12-18-9-3-4-10-18/h1-2,5-6,13,16H,3-4,7-12H2,(H,19,20).
What are the key properties of 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid?
3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 273.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 117436283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).