(3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid

C12H22N2O3S — CID 104864513

IUPAC(3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCSC(C)(C)CNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-12(2,18-3)8-13-11(17)14-6-4-5-9(7-14)10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyZZRKNKBZWMTNIQ-VIFPVBQESA-N
MW274.39 g/mol
LogP1.63
Rot. Bonds4

About (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 104864513) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID104864513
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCSC(C)(C)CNC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O3S/c1-12(2,18-3)8-13-11(17)14-6-4-5-9(7-14)10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKeyZZRKNKBZWMTNIQ-VIFPVBQESA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-cyclobutyl-2-methylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 122016418
(3S)-1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 81126024
(3R)-1-[(2-ethoxy-2-methylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 104985172
1-[(2-methoxy-2-methylbutyl)carbamoyl]piperidine-3-carboxylic acid
CID 122016303
(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104861473
1-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000719
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125266
(3S)-1-(cyclopropylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 81126444
(3S)-1-(2-cyclopentylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125798
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
CID 16769399
1-(cyclohexylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 43371699

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid (CID 104864513) is (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid is CSC(C)(C)CNC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ZZRKNKBZWMTNIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-12(2,18-3)8-13-11(17)14-6-4-5-9(7-14)10(15)16/h9H,4-8H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 104864513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).