(2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid

C19H19Cl2NO3S — CID 129395497

IUPAC(2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CC[C@@H](Oc2ccccc2Sc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H19Cl2NO3S/c1-12(19(23)24)22-9-8-13(11-22)25-17-4-2-3-5-18(17)26-14-6-7-15(20)16(21)10-14/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyPPPKGUUFAXPBOP-CHWSQXEVSA-N
MW412.34 g/mol
LogP5.07
Rot. Bonds6

About (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid

(2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid (PubChem CID 129395497) has the molecular formula C19H19Cl2NO3S and a molecular weight of 412.34 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid
PubChem CID129395497
Molecular FormulaC19H19Cl2NO3S
Molecular Weight412.34 g/mol
Exact Mass411.05
IUPAC Name(2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1CC[C@@H](Oc2ccccc2Sc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C19H19Cl2NO3S/c1-12(19(23)24)22-9-8-13(11-22)25-17-4-2-3-5-18(17)26-14-6-7-15(20)16(21)10-14/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyPPPKGUUFAXPBOP-CHWSQXEVSA-N
XLogP5.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.34
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid (CID 129395497) is (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid is C[C@H](C(=O)O)N1CC[C@@H](Oc2ccccc2Sc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid?
The InChIKey is PPPKGUUFAXPBOP-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S/c1-12(19(23)24)22-9-8-13(11-22)25-17-4-2-3-5-18(17)26-14-6-7-15(20)16(21)10-14/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid?
(2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid has a molecular weight of 412.34 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-[2-(3,4-dichlorophenyl)sulfanylphenoxy]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 129395497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).