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

C24H25NO3S — CID 3570233

IUPAC1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccs1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H25NO3S/c26-24(27)20-12-6-7-15-25(20)23(22-14-8-16-29-22)19-11-4-5-13-21(19)28-17-18-9-2-1-3-10-18/h1-5,8-11,13-14,16,20,23H,6-7,12,15,17H2,(H,26,27)
InChIKeyHAHPBWWWISZXEV-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.36
Rot. Bonds7

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

1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3570233) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3570233
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccs1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C24H25NO3S/c26-24(27)20-12-6-7-15-25(20)23(22-14-8-16-29-22)19-11-4-5-13-21(19)28-17-18-9-2-1-3-10-18/h1-5,8-11,13-14,16,20,23H,6-7,12,15,17H2,(H,26,27)
InChIKeyHAHPBWWWISZXEV-UHFFFAOYSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209340
1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4024194
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4274767
1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4664457
1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(2-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4533135
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993
1-[(2-phenylmethoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209343
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(2,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5097099
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4648766

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (CID 3570233) is 1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccs1)c1ccccc1OCc1ccccc1.
What is the InChIKey of 1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is HAHPBWWWISZXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c26-24(27)20-12-6-7-15-25(20)23(22-14-8-16-29-22)19-11-4-5-13-21(19)28-17-18-9-2-1-3-10-18/h1-5,8-11,13-14,16,20,23H,6-7,12,15,17H2,(H,26,27).
What are the key properties of 1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
1-[(2-phenylmethoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 5.36, 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-2-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3570233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).