1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid

C14H26N2O3S — CID 115986460

IUPAC1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)N(C)CCSC)C1
InChIInChI=1S/C14H26N2O3S/c1-4-6-14(12(17)18)7-5-8-16(11-14)13(19)15(2)9-10-20-3/h4-11H2,1-3H3,(H,17,18)
InChIKeyGHVKCONNRRYJNG-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.37
Rot. Bonds6

About 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid

1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 115986460) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID115986460
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)N(C)CCSC)C1
InChIInChI=1S/C14H26N2O3S/c1-4-6-14(12(17)18)7-5-8-16(11-14)13(19)15(2)9-10-20-3/h4-11H2,1-3H3,(H,17,18)
InChIKeyGHVKCONNRRYJNG-UHFFFAOYSA-N
XLogP2.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methoxyethyl(methyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 63136210
1-[cyclopentyl(methyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 63135923
1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149367
1-[butyl(ethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 63135500
1-acetyl-3-propylpiperidine-3-carboxylic acid
CID 63134362
(3R)-1-(cyclopentanecarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 95017480
1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 115986528
1-(cycloheptanecarbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63138101
1-[(2-amino-2-oxoethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 55165305
1-(piperazine-1-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63136426
1-(2-cyclopropylacetyl)-3-propylpiperidine-3-carboxylic acid
CID 63134594
(3R)-3-propyl-1-(2-pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid
CID 97144655

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid (CID 115986460) is 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(C(=O)N(C)CCSC)C1.
What is the InChIKey of 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is GHVKCONNRRYJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-6-14(12(17)18)7-5-8-16(11-14)13(19)15(2)9-10-20-3/h4-11H2,1-3H3,(H,17,18).
What are the key properties of 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid?
1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 115986460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).