(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid

C16H21NO4S — CID 122115400

IUPAC(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C16H21NO4S/c1-11-14(16(19)20)7-4-8-17(11)15(18)10-22-13-6-3-5-12(9-13)21-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyQOMZIOFHVLFGTQ-FZMZJTMJSA-N
MW323.41 g/mol
LogP2.50
Rot. Bonds5

About (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115400) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115400
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1
InChIInChI=1S/C16H21NO4S/c1-11-14(16(19)20)7-4-8-17(11)15(18)10-22-13-6-3-5-12(9-13)21-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyQOMZIOFHVLFGTQ-FZMZJTMJSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116462
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592
(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951850
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
2-(3-methoxyphenyl)sulfanyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 72854515
(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114832
(2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114715

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid (CID 122115400) is (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid is COc1cccc(SCC(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)c1.
What is the InChIKey of (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is QOMZIOFHVLFGTQ-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11-14(16(19)20)7-4-8-17(11)15(18)10-22-13-6-3-5-12(9-13)21-2/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).