1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid

C15H19NO4S — CID 39044812

IUPAC1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H19NO4S/c1-20-12-3-2-4-13(9-12)21-10-14(17)16-7-5-11(6-8-16)15(18)19/h2-4,9,11H,5-8,10H2,1H3,(H,18,19)
InChIKeyMUMFAWYVALWVOQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.11
Rot. Bonds5

About 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 39044812) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID39044812
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C15H19NO4S/c1-20-12-3-2-4-13(9-12)21-10-14(17)16-7-5-11(6-8-16)15(18)19/h2-4,9,11H,5-8,10H2,1H3,(H,18,19)
InChIKeyMUMFAWYVALWVOQ-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 131909461
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951850
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 99699881
1-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 131903155
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592
1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 79130465

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 39044812) is 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid is COc1cccc(SCC(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is MUMFAWYVALWVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-20-12-3-2-4-13(9-12)21-10-14(17)16-7-5-11(6-8-16)15(18)19/h2-4,9,11H,5-8,10H2,1H3,(H,18,19).
What are the key properties of 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 39044812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).