2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid

C25H25NO3 — CID 58218592

IUPAC2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN1c1ccc(Oc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c27-25(28)18-22-10-6-16-26(22)21-12-14-23(15-13-21)29-24-11-5-4-9-20(24)17-19-7-2-1-3-8-19/h1-5,7-9,11-15,22H,6,10,16-18H2,(H,27,28)/t22-/m1/s1
InChIKeyGOPCTPMUNRLPAX-JOCHJYFZSA-N
MW387.48 g/mol
LogP5.51
Rot. Bonds7

About 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid

2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218592) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218592
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN1c1ccc(Oc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO3/c27-25(28)18-22-10-6-16-26(22)21-12-14-23(15-13-21)29-24-11-5-4-9-20(24)17-19-7-2-1-3-8-19/h1-5,7-9,11-15,22H,6,10,16-18H2,(H,27,28)/t22-/m1/s1
InChIKeyGOPCTPMUNRLPAX-JOCHJYFZSA-N
XLogP5.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid (CID 58218592) is 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid is O=C(O)C[C@H]1CCCN1c1ccc(Oc2ccccc2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is GOPCTPMUNRLPAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25NO3/c27-25(28)18-22-10-6-16-26(22)21-12-14-23(15-13-21)29-24-11-5-4-9-20(24)17-19-7-2-1-3-8-19/h1-5,7-9,11-15,22H,6,10,16-18H2,(H,27,28)/t22-/m1/s1.
What are the key properties of 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 387.48 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).