2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid

C19H19Cl2NO3 — CID 58218630

IUPAC2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2NO3/c20-14-4-3-13(18(21)10-14)12-25-17-7-5-15(6-8-17)22-9-1-2-16(22)11-19(23)24/h3-8,10,16H,1-2,9,11-12H2,(H,23,24)/t16-/m0/s1
InChIKeyJHSUHETWKPTXFJ-INIZCTEOSA-N
MW380.27 g/mol
LogP5.02
Rot. Bonds6

About 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218630) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218630
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2NO3/c20-14-4-3-13(18(21)10-14)12-25-17-7-5-15(6-8-17)22-9-1-2-16(22)11-19(23)24/h3-8,10,16H,1-2,9,11-12H2,(H,23,24)/t16-/m0/s1
InChIKeyJHSUHETWKPTXFJ-INIZCTEOSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218630) is 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid is O=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is JHSUHETWKPTXFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c20-14-4-3-13(18(21)10-14)12-25-17-7-5-15(6-8-17)22-9-1-2-16(22)11-19(23)24/h3-8,10,16H,1-2,9,11-12H2,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 380.27 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).