(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid

C11H19NO3S — CID 95017438

IUPAC(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)CSC)C1
InChIInChI=1S/C11H19NO3S/c1-3-11(10(14)15)5-4-6-12(8-11)9(13)7-16-2/h3-8H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyCGFPFJMHCGCMBJ-LLVKDONJSA-N
MW245.34 g/mol
LogP1.45
Rot. Bonds4

About (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid

(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid (PubChem CID 95017438) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
PubChem CID95017438
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)CSC)C1
InChIInChI=1S/C11H19NO3S/c1-3-11(10(14)15)5-4-6-12(8-11)9(13)7-16-2/h3-8H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyCGFPFJMHCGCMBJ-LLVKDONJSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3-methylbut-2-enyl)-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 97140635
3-ethyl-1-(2-methylsulfanylethylcarbamoyl)piperidine-3-carboxylic acid
CID 63960365
3-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 80722620
3-ethyl-1-methoxycarbonylpiperidine-3-carboxylic acid
CID 63135585
1-[2-(2-chlorophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134129
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 63959438
3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 63138089
3-ethyl-1-[4-(propan-2-ylamino)butanoyl]piperidine-3-carboxylic acid
CID 63134421
3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 86283490
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid (CID 95017438) is (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(C(=O)CSC)C1.
What is the InChIKey of (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid?
The InChIKey is CGFPFJMHCGCMBJ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-3-11(10(14)15)5-4-6-12(8-11)9(13)7-16-2/h3-8H2,1-2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid?
(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95017438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).