4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

C26H29NO3S — CID 59752876

IUPAC4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@H]1COc1ccc(-c2ccc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C26H29NO3S/c28-26(29)9-5-17-27-16-4-8-22(27)19-30-23-12-10-21(11-13-23)25-15-14-24(31-25)18-20-6-2-1-3-7-20/h1-3,6-7,10-15,22H,4-5,8-9,16-19H2,(H,28,29)/t22-/m0/s1
InChIKeyKIWOHIZJWUMILC-QFIPXVFZSA-N
MW435.59 g/mol
LogP5.71
Rot. Bonds10

About 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 59752876) has the molecular formula C26H29NO3S and a molecular weight of 435.59 g/mol. Its IUPAC name is 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID59752876
Molecular FormulaC26H29NO3S
Molecular Weight435.59 g/mol
Exact Mass435.19
IUPAC Name4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@H]1COc1ccc(-c2ccc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C26H29NO3S/c28-26(29)9-5-17-27-16-4-8-22(27)19-30-23-12-10-21(11-13-23)25-15-14-24(31-25)18-20-6-2-1-3-7-20/h1-3,6-7,10-15,22H,4-5,8-9,16-19H2,(H,28,29)/t22-/m0/s1
InChIKeyKIWOHIZJWUMILC-QFIPXVFZSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 59752876) is 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCC[C@H]1COc1ccc(-c2ccc(Cc3ccccc3)s2)cc1.
What is the InChIKey of 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is KIWOHIZJWUMILC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29NO3S/c28-26(29)9-5-17-27-16-4-8-22(27)19-30-23-12-10-21(11-13-23)25-15-14-24(31-25)18-20-6-2-1-3-7-20/h1-3,6-7,10-15,22H,4-5,8-9,16-19H2,(H,28,29)/t22-/m0/s1.
What are the key properties of 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 435.59 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 59752876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).