1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

C23H23NO3S — CID 5115261

IUPAC1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(OCc2ccccc2)cc1)c1ccsc1
InChIInChI=1S/C23H23NO3S/c25-23(26)21-7-4-13-24(21)22(19-12-14-28-16-19)18-8-10-20(11-9-18)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-12,14,16,21-22H,4,7,13,15H2,(H,25,26)
InChIKeySHPMKYXJOWRUGN-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.97
Rot. Bonds7

About 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid

1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 5115261) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID5115261
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(OCc2ccccc2)cc1)c1ccsc1
InChIInChI=1S/C23H23NO3S/c25-23(26)21-7-4-13-24(21)22(19-12-14-28-16-19)18-8-10-20(11-9-18)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-12,14,16,21-22H,4,7,13,15H2,(H,25,26)
InChIKeySHPMKYXJOWRUGN-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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Related Compounds

1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4664457
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689
1-[(5-methylthiophen-2-yl)-(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3681546
1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 3894359
1-[(2-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3316117
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3506386
1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3267303
1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3644100
1-[pyridin-2-yl(thiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5033531
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4011460
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (CID 5115261) is 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(OCc2ccccc2)cc1)c1ccsc1.
What is the InChIKey of 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SHPMKYXJOWRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c25-23(26)21-7-4-13-24(21)22(19-12-14-28-16-19)18-8-10-20(11-9-18)27-15-17-5-2-1-3-6-17/h1-3,5-6,8-12,14,16,21-22H,4,7,13,15H2,(H,25,26).
What are the key properties of 1-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(4-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-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5115261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).