(3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide

C13H26N2O4S — CID 129381231

IUPAC(3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NCCOCCS(C)(=O)=O)C[C@H]1C
InChIInChI=1S/C13H26N2O4S/c1-11-4-6-15(10-12(11)2)13(16)14-5-7-19-8-9-20(3,17)18/h11-12H,4-10H2,1-3H3,(H,14,16)/t11-,12-/m1/s1
InChIKeyLNJGVEYEVRWFGD-VXGBXAGGSA-N
MW306.43 g/mol
LogP0.74
Rot. Bonds6

About (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide

(3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide (PubChem CID 129381231) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide
PubChem CID129381231
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name(3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NCCOCCS(C)(=O)=O)C[C@H]1C
InChIInChI=1S/C13H26N2O4S/c1-11-4-6-15(10-12(11)2)13(16)14-5-7-19-8-9-20(3,17)18/h11-12H,4-10H2,1-3H3,(H,14,16)/t11-,12-/m1/s1
InChIKeyLNJGVEYEVRWFGD-VXGBXAGGSA-N
XLogP0.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N',4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111512533
3-methyl-N-(3-methylsulfonylpropyl)piperidine-1-carboxamide
CID 113234945
(3S)-1-(2,2-dimethylpropanoyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-3-carboxamide
CID 95776489
ethyl 1-[N'-methyl-N-[2-(2-methylsulfonylethoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511095
1-[2-[2-(dimethylamino)ethoxy]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114128644
2-[2-[(4-methylpiperidine-1-carbonyl)amino]ethoxy]acetic acid
CID 79457260
N-[2-(cyclopropylmethoxy)ethyl]-4-methylpiperidine-1-carboxamide
CID 113233568
N-[2-(2-methoxyethoxy)ethyl]-3-methylpiperazine-1-carboxamide
CID 175748625
3-methoxy-4-methyl-N-propylpiperidine-1-carboxamide
CID 102674016
N-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 94031283
3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)pyrrolidine-1-carboxamide
CID 71972632
(3R)-1-[2-(2-methoxyethoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119985

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide?
The IUPAC name of (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide (CID 129381231) is (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide is C[C@@H]1CCN(C(=O)NCCOCCS(C)(=O)=O)C[C@H]1C.
What is the InChIKey of (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide?
The InChIKey is LNJGVEYEVRWFGD-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-11-4-6-15(10-12(11)2)13(16)14-5-7-19-8-9-20(3,17)18/h11-12H,4-10H2,1-3H3,(H,14,16)/t11-,12-/m1/s1.
What are the key properties of (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide?
(3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dimethyl-N-[2-(2-methylsulfonylethoxy)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 129381231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).