1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid

C18H21NO3S — CID 4009293

IUPAC1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(C(c2cccs2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C18H21NO3S/c1-22-14-7-4-6-13(12-14)17(16-9-5-11-23-16)19-10-3-2-8-15(19)18(20)21/h4-7,9,11-12,15,17H,2-3,8,10H2,1H3,(H,20,21)
InChIKeyHXRFVTJNEWPZEU-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.79
Rot. Bonds5

About 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid

1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 4009293) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
PubChem CID4009293
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(C(c2cccs2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C18H21NO3S/c1-22-14-7-4-6-13(12-14)17(16-9-5-11-23-16)19-10-3-2-8-15(19)18(20)21/h4-7,9,11-12,15,17H,2-3,8,10H2,1H3,(H,20,21)
InChIKeyHXRFVTJNEWPZEU-UHFFFAOYSA-N
XLogP3.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4994063
1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5130194
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4648766
1-[(3,4-dichlorophenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 3945278
1-[(3-methoxyphenyl)-(6-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3934336
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3914402
1-[1,3-benzothiazol-2-yl-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196309
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid (CID 4009293) is 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid is COc1cccc(C(c2cccs2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is HXRFVTJNEWPZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-22-14-7-4-6-13(12-14)17(16-9-5-11-23-16)19-10-3-2-8-15(19)18(20)21/h4-7,9,11-12,15,17H,2-3,8,10H2,1H3,(H,20,21).
What are the key properties of 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid?
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4009293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).