1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

C23H23NO3S — CID 3442374

IUPAC1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccsc1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H23NO3S/c25-23(26)21-10-5-12-24(21)22(19-11-13-28-16-19)18-8-4-9-20(14-18)27-15-17-6-2-1-3-7-17/h1-4,6-9,11,13-14,16,21-22H,5,10,12,15H2,(H,25,26)
InChIKeyPIVAOZVIFDAIQF-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.97
Rot. Bonds7

About 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3442374) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID3442374
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccsc1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H23NO3S/c25-23(26)21-10-5-12-24(21)22(19-11-13-28-16-19)18-8-4-9-20(14-18)27-15-17-6-2-1-3-7-17/h1-4,6-9,11,13-14,16,21-22H,5,10,12,15H2,(H,25,26)
InChIKeyPIVAOZVIFDAIQF-UHFFFAOYSA-N
XLogP4.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (CID 3442374) is 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccsc1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PIVAOZVIFDAIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c25-23(26)21-10-5-12-24(21)22(19-11-13-28-16-19)18-8-4-9-20(14-18)27-15-17-6-2-1-3-7-17/h1-4,6-9,11,13-14,16,21-22H,5,10,12,15H2,(H,25,26).
What are the key properties of 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3442374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).