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

C23H23NO3S — CID 4664457

IUPAC1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccsc1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C23H23NO3S/c25-23(26)20-10-6-13-24(20)22(18-12-14-28-16-18)19-9-4-5-11-21(19)27-15-17-7-2-1-3-8-17/h1-5,7-9,11-12,14,16,20,22H,6,10,13,15H2,(H,25,26)
InChIKeyOWQRIMNOJWRRHF-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.97
Rot. Bonds7

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

1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4664457) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4664457
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccsc1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C23H23NO3S/c25-23(26)20-10-6-13-24(20)22(18-12-14-28-16-18)19-9-4-5-11-21(19)27-15-17-7-2-1-3-8-17/h1-5,7-9,11-12,14,16,20,22H,6,10,13,15H2,(H,25,26)
InChIKeyOWQRIMNOJWRRHF-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-[(4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5115261
1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209340
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689
1-[(2-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4533135
1-[(2-phenylmethoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209343
1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3570233
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4024194
1-[pyridin-2-yl(thiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5033531
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4274767

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid (CID 4664457) is 1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccsc1)c1ccccc1OCc1ccccc1.
What is the InChIKey of 1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OWQRIMNOJWRRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c25-23(26)20-10-6-13-24(20)22(18-12-14-28-16-18)19-9-4-5-11-21(19)27-15-17-7-2-1-3-8-17/h1-5,7-9,11-12,14,16,20,22H,6,10,13,15H2,(H,25,26).
What are the key properties of 1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(2-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-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4664457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).