1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

C21H27NO4S — CID 5041277

IUPAC1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cs2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H27NO4S/c1-4-26-17-9-8-15(12-18(17)25-3)20(19-11-14(2)13-27-19)22-10-6-5-7-16(22)21(23)24/h8-9,11-13,16,20H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyAFEGGSKTSSJPMQ-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.49
Rot. Bonds7

About 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid

1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 5041277) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
PubChem CID5041277
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cc(C)cs2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H27NO4S/c1-4-26-17-9-8-15(12-18(17)25-3)20(19-11-14(2)13-27-19)22-10-6-5-7-16(22)21(23)24/h8-9,11-13,16,20H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyAFEGGSKTSSJPMQ-UHFFFAOYSA-N
XLogP4.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-diethoxyphenyl)-(4-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4588355
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 5041277) is 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(C(c2cc(C)cs2)N2CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
The InChIKey is AFEGGSKTSSJPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-26-17-9-8-15(12-18(17)25-3)20(19-11-14(2)13-27-19)22-10-6-5-7-16(22)21(23)24/h8-9,11-13,16,20H,4-7,10H2,1-3H3,(H,23,24).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid?
1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 389.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5041277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).