3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid

C23H30ClNO4S — CID 58580671

IUPAC3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
SMILESC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)s1)c1ccccc1CCC(=O)O
InChIInChI=1S/C23H30ClNO4S/c1-16(21-7-3-2-5-17(21)8-11-23(27)28)29-15-19(26)14-25-12-4-6-18(25)13-20-9-10-22(24)30-20/h2-3,5,7,9-10,16,18-19,26H,4,6,8,11-15H2,1H3,(H,27,28)/t16-,18+,19-/m1/s1
InChIKeySVYAQAVLBYUOLO-NZSAHSFTSA-N
MW452.02 g/mol
LogP4.56
Rot. Bonds11

About 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid

3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (PubChem CID 58580671) has the molecular formula C23H30ClNO4S and a molecular weight of 452.02 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
PubChem CID58580671
Molecular FormulaC23H30ClNO4S
Molecular Weight452.02 g/mol
Exact Mass451.16
IUPAC Name3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
SMILESC[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)s1)c1ccccc1CCC(=O)O
InChIInChI=1S/C23H30ClNO4S/c1-16(21-7-3-2-5-17(21)8-11-23(27)28)29-15-19(26)14-25-12-4-6-18(25)13-20-9-10-22(24)30-20/h2-3,5,7,9-10,16,18-19,26H,4,6,8,11-15H2,1H3,(H,27,28)/t16-,18+,19-/m1/s1
InChIKeySVYAQAVLBYUOLO-NZSAHSFTSA-N
XLogP4.56
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid (CID 58580671) is 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is C[C@@H](OC[C@H](O)CN1CCC[C@H]1Cc1ccc(Cl)s1)c1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
The InChIKey is SVYAQAVLBYUOLO-NZSAHSFTSA-N. The full InChI is InChI=1S/C23H30ClNO4S/c1-16(21-7-3-2-5-17(21)8-11-23(27)28)29-15-19(26)14-25-12-4-6-18(25)13-20-9-10-22(24)30-20/h2-3,5,7,9-10,16,18-19,26H,4,6,8,11-15H2,1H3,(H,27,28)/t16-,18+,19-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid?
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid has a molecular weight of 452.02 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 58580671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).