4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid

C12H23NO2S — CID 65066458

IUPAC4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CCCSC)CC1
InChIInChI=1S/C12H23NO2S/c1-3-12(11(14)15)5-8-13(9-6-12)7-4-10-16-2/h3-10H2,1-2H3,(H,14,15)
InChIKeySBFGLRNLZXCGHB-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.32
Rot. Bonds6

About 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid

4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid (PubChem CID 65066458) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid
PubChem CID65066458
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(CCCSC)CC1
InChIInChI=1S/C12H23NO2S/c1-3-12(11(14)15)5-8-13(9-6-12)7-4-10-16-2/h3-10H2,1-2H3,(H,14,15)
InChIKeySBFGLRNLZXCGHB-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
CID 103090449
1-(4-methylsulfanylbutyl)-3-propylpyrrolidine-3-carboxylic acid
CID 103090450
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104908422
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126649
3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 113488071
(3R)-3-(cyclopropylmethyl)-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 97120831
1-(2-bromoprop-2-enyl)-4-ethylpiperidine-4-carboxylic acid
CID 63126160
(1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72893259
4-ethyl-1-(2-imidazol-1-ylethyl)piperidine-4-carboxylic acid
CID 63126519
1-(2-ethoxyethyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63148735
4-ethyl-1-[2-(1-methylpiperidin-2-yl)ethyl]piperidine-4-carboxylic acid
CID 63126773
8-(3-methylsulfanylpropyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 115647631

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid (CID 65066458) is 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(CCCSC)CC1.
What is the InChIKey of 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid?
The InChIKey is SBFGLRNLZXCGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-12(11(14)15)5-8-13(9-6-12)7-4-10-16-2/h3-10H2,1-2H3,(H,14,15).
What are the key properties of 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid?
4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid has a molecular weight of 245.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methylsulfanylpropyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 65066458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).