2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid

C23H23NO2 — CID 51348596

IUPAC2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc(Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H23NO2/c25-23(26)16-22-6-3-13-24(22)21-11-8-17(9-12-21)14-18-7-10-19-4-1-2-5-20(19)15-18/h1-2,4-5,7-12,15,22H,3,6,13-14,16H2,(H,25,26)
InChIKeyIGSSMWLFXNWESC-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.87
Rot. Bonds5

About 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid

2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 51348596) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID51348596
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1c1ccc(Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C23H23NO2/c25-23(26)16-22-6-3-13-24(22)21-11-8-17(9-12-21)14-18-7-10-19-4-1-2-5-20(19)15-18/h1-2,4-5,7-12,15,22H,3,6,13-14,16H2,(H,25,26)
InChIKeyIGSSMWLFXNWESC-UHFFFAOYSA-N
XLogP4.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid (CID 51348596) is 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1c1ccc(Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is IGSSMWLFXNWESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c25-23(26)16-22-6-3-13-24(22)21-11-8-17(9-12-21)14-18-7-10-19-4-1-2-5-20(19)15-18/h1-2,4-5,7-12,15,22H,3,6,13-14,16H2,(H,25,26).
What are the key properties of 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid?
2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 345.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 51348596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).