1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid

C14H23NO6S — CID 20554187

IUPAC1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid
SMILESCOC1(OC)CCC(C(=O)O)N(C(=O)C(C)CSC(C)=O)C1
InChIInChI=1S/C14H23NO6S/c1-9(7-22-10(2)16)12(17)15-8-14(20-3,21-4)6-5-11(15)13(18)19/h9,11H,5-8H2,1-4H3,(H,18,19)
InChIKeyPWWWKFNIJHWREV-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.97
Rot. Bonds6

About 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid

1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid (PubChem CID 20554187) has the molecular formula C14H23NO6S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid
PubChem CID20554187
Molecular FormulaC14H23NO6S
Molecular Weight333.41 g/mol
Exact Mass333.12
IUPAC Name1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid
SMILESCOC1(OC)CCC(C(=O)O)N(C(=O)C(C)CSC(C)=O)C1
InChIInChI=1S/C14H23NO6S/c1-9(7-22-10(2)16)12(17)15-8-14(20-3,21-4)6-5-11(15)13(18)19/h9,11H,5-8H2,1-4H3,(H,18,19)
InChIKeyPWWWKFNIJHWREV-UHFFFAOYSA-N
XLogP0.97
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid
CID 56977465
(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid
CID 54023653
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 86595502
S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 22814478
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(morpholine-4-carbonyloxy)pyrrolidine-2-carboxylic acid
CID 22811894
S-[3-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 14282330
(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22805631
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexa-1,4-dien-1-ylpyrrolidine-2-carboxylic acid
CID 88748156
(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336755

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid (CID 20554187) is 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid is COC1(OC)CCC(C(=O)O)N(C(=O)C(C)CSC(C)=O)C1.
What is the InChIKey of 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid?
The InChIKey is PWWWKFNIJHWREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6S/c1-9(7-22-10(2)16)12(17)15-8-14(20-3,21-4)6-5-11(15)13(18)19/h9,11H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid?
1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid is sourced from PubChem (CID 20554187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).