(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid

C16H19NO4S — CID 119174108

IUPAC(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESO=C(CSCC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H19NO4S/c18-14(12-5-2-1-3-6-12)10-22-11-15(19)17-8-4-7-13(9-17)16(20)21/h1-3,5-6,13H,4,7-11H2,(H,20,21)/t13-/m0/s1
InChIKeyNKJZTYYUTAAROP-ZDUSSCGKSA-N
MW321.40 g/mol
LogP1.93
Rot. Bonds6

About (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid

(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid (PubChem CID 119174108) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
PubChem CID119174108
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESO=C(CSCC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1
InChIInChI=1S/C16H19NO4S/c18-14(12-5-2-1-3-6-12)10-22-11-15(19)17-8-4-7-13(9-17)16(20)21/h1-3,5-6,13H,4,7-11H2,(H,20,21)/t13-/m0/s1
InChIKeyNKJZTYYUTAAROP-ZDUSSCGKSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
1-[2-(2-phenylethylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63031975
(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
2-methylsulfanyl-1-phenylethanone;2-methylsulfanyl-1-piperidin-1-ylethanone
CID 162075067
(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
CID 119174116
1-[2-(4-phenylphenyl)acetyl]piperidine-3-carboxylic acid
CID 45429214
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
(3R)-1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylic acid
CID 92659285
(3R)-1-(3-amino-3-phenylpropanoyl)piperidine-3-carboxylic acid
CID 81120276

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid (CID 119174108) is (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid is O=C(CSCC(=O)N1CCC[C@H](C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid?
The InChIKey is NKJZTYYUTAAROP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-14(12-5-2-1-3-6-12)10-22-11-15(19)17-8-4-7-13(9-17)16(20)21/h1-3,5-6,13H,4,7-11H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid?
(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119174108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).