3-tert-butyl-5-chloro-2-methoxypiperidine

C10H20ClNO — CID 176833423

IUPAC3-tert-butyl-5-chloro-2-methoxypiperidine
SMILESCOC1NCC(Cl)CC1C(C)(C)C
InChIInChI=1S/C10H20ClNO/c1-10(2,3)8-5-7(11)6-12-9(8)13-4/h7-9,12H,5-6H2,1-4H3
InChIKeyUPMLUOQBJCOXAR-UHFFFAOYSA-N
MW205.73 g/mol
LogP2.22
Rot. Bonds1

About 3-tert-butyl-5-chloro-2-methoxypiperidine

3-tert-butyl-5-chloro-2-methoxypiperidine (PubChem CID 176833423) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-2-methoxypiperidine.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-2-methoxypiperidine
PubChem CID176833423
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC Name3-tert-butyl-5-chloro-2-methoxypiperidine
SMILESCOC1NCC(Cl)CC1C(C)(C)C
InChIInChI=1S/C10H20ClNO/c1-10(2,3)8-5-7(11)6-12-9(8)13-4/h7-9,12H,5-6H2,1-4H3
InChIKeyUPMLUOQBJCOXAR-UHFFFAOYSA-N
XLogP2.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-2-methoxypiperidine?
The IUPAC name of 3-tert-butyl-5-chloro-2-methoxypiperidine (CID 176833423) is 3-tert-butyl-5-chloro-2-methoxypiperidine.
What is the SMILES notation for 3-tert-butyl-5-chloro-2-methoxypiperidine?
The canonical SMILES for 3-tert-butyl-5-chloro-2-methoxypiperidine is COC1NCC(Cl)CC1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-2-methoxypiperidine?
The InChIKey is UPMLUOQBJCOXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO/c1-10(2,3)8-5-7(11)6-12-9(8)13-4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-2-methoxypiperidine?
3-tert-butyl-5-chloro-2-methoxypiperidine has a molecular weight of 205.73 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-2-methoxypiperidine is sourced from PubChem (CID 176833423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).