(3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid

C25H30FNO4 — CID 118301828

IUPAC(3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)cc1CN1CCC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C25H30FNO4/c1-30-24-8-7-21(26)11-20(24)15-27-10-9-17(14-27)16-31-22-4-2-3-19(12-22)23(13-25(28)29)18-5-6-18/h2-4,7-8,11-12,17-18,23H,5-6,9-10,13-16H2,1H3,(H,28,29)/t17?,23-/m0/s1
InChIKeyFUHRGXFWJSBYEG-VXLWULRPSA-N
MW427.52 g/mol
LogP4.70
Rot. Bonds10

About (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 118301828) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid
PubChem CID118301828
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)cc1CN1CCC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1
InChIInChI=1S/C25H30FNO4/c1-30-24-8-7-21(26)11-20(24)15-27-10-9-17(14-27)16-31-22-4-2-3-19(12-22)23(13-25(28)29)18-5-6-18/h2-4,7-8,11-12,17-18,23H,5-6,9-10,13-16H2,1H3,(H,28,29)/t17?,23-/m0/s1
InChIKeyFUHRGXFWJSBYEG-VXLWULRPSA-N
XLogP4.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid (CID 118301828) is (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)cc1CN1CCC(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)C1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is FUHRGXFWJSBYEG-VXLWULRPSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-30-24-8-7-21(26)11-20(24)15-27-10-9-17(14-27)16-31-22-4-2-3-19(12-22)23(13-25(28)29)18-5-6-18/h2-4,7-8,11-12,17-18,23H,5-6,9-10,13-16H2,1H3,(H,28,29)/t17?,23-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 427.52 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118301828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).