(3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine

C12H25NO — CID 58661862

IUPAC(3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine
SMILESCOCC[C@H]1CCNC[C@@H]1C(C)(C)C
InChIInChI=1S/C12H25NO/c1-12(2,3)11-9-13-7-5-10(11)6-8-14-4/h10-11,13H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyDBFRUCFCYUZDAF-MNOVXSKESA-N
MW199.34 g/mol
LogP2.29
Rot. Bonds3

About (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine

(3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine (PubChem CID 58661862) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine.

Molecular Properties

Compound Name(3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine
PubChem CID58661862
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine
SMILESCOCC[C@H]1CCNC[C@@H]1C(C)(C)C
InChIInChI=1S/C12H25NO/c1-12(2,3)11-9-13-7-5-10(11)6-8-14-4/h10-11,13H,5-9H2,1-4H3/t10-,11+/m1/s1
InChIKeyDBFRUCFCYUZDAF-MNOVXSKESA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine?
The IUPAC name of (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine (CID 58661862) is (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine.
What is the SMILES notation for (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine?
The canonical SMILES for (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine is COCC[C@H]1CCNC[C@@H]1C(C)(C)C.
What is the InChIKey of (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine?
The InChIKey is DBFRUCFCYUZDAF-MNOVXSKESA-N. The full InChI is InChI=1S/C12H25NO/c1-12(2,3)11-9-13-7-5-10(11)6-8-14-4/h10-11,13H,5-9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine?
(3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine has a molecular weight of 199.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-tert-butyl-4-(2-methoxyethyl)piperidine is sourced from PubChem (CID 58661862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).