2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid

C12H14ClNO2 — CID 83542255

IUPAC2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO2/c13-11-3-1-9(2-4-11)10-5-6-14(7-10)8-12(15)16/h1-4,10H,5-8H2,(H,15,16)
InChIKeyJIHUFRFPDRWYPK-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.21
Rot. Bonds3

About 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid

2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 83542255) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid
PubChem CID83542255
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO2/c13-11-3-1-9(2-4-11)10-5-6-14(7-10)8-12(15)16/h1-4,10H,5-8H2,(H,15,16)
InChIKeyJIHUFRFPDRWYPK-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid (CID 83542255) is 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid is O=C(O)CN1CCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is JIHUFRFPDRWYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-11-3-1-9(2-4-11)10-5-6-14(7-10)8-12(15)16/h1-4,10H,5-8H2,(H,15,16).
What are the key properties of 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid?
2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 239.70 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 83542255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).