(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H29Cl3N2O4 — CID 160835526

IUPAC(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(O)C2.O=C(OCC(Cl)(Cl)Cl)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C10H14Cl3NO3.C8H15NO/c11-10(12,13)5-17-9(16)14-6-1-2-7(14)4-8(15)3-6;1-9-6-2-3-7(9)5-8(10)4-6/h6-8,15H,1-5H2;6-8,10H,2-5H2,1H3/t2*6-,7+,8?
InChIKeySHJABZJLSFDVEA-QYADDPOCSA-N
MW443.80 g/mol
LogP3.08
Rot. Bonds1

About (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 160835526) has the molecular formula C18H29Cl3N2O4 and a molecular weight of 443.80 g/mol. Its IUPAC name is (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID160835526
Molecular FormulaC18H29Cl3N2O4
Molecular Weight443.80 g/mol
Exact Mass442.12
IUPAC Name(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(O)C2.O=C(OCC(Cl)(Cl)Cl)N1[C@@H]2CC[C@H]1CC(O)C2
InChIInChI=1S/C10H14Cl3NO3.C8H15NO/c11-10(12,13)5-17-9(16)14-6-1-2-7(14)4-8(15)3-6;1-9-6-2-3-7(9)5-8(10)4-6/h6-8,15H,1-5H2;6-8,10H,2-5H2,1H3/t2*6-,7+,8?
InChIKeySHJABZJLSFDVEA-QYADDPOCSA-N
XLogP3.08
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.80
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-methoxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159437583
3-exo-8-Boc-8-azabicyclo[3.2.1]octan-3-ol
CID 176471542
tert-butyl (1S,5R,6S)-6-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1R,5S,6R)-6-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176471747
tert-butyl (1R,5S,6S)-6-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R,6R)-6-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176471748

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 160835526) is (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CN1[C@@H]2CC[C@H]1CC(O)C2.O=C(OCC(Cl)(Cl)Cl)N1[C@@H]2CC[C@H]1CC(O)C2.
What is the InChIKey of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SHJABZJLSFDVEA-QYADDPOCSA-N. The full InChI is InChI=1S/C10H14Cl3NO3.C8H15NO/c11-10(12,13)5-17-9(16)14-6-1-2-7(14)4-8(15)3-6;1-9-6-2-3-7(9)5-8(10)4-6/h6-8,15H,1-5H2;6-8,10H,2-5H2,1H3/t2*6-,7+,8?.
What are the key properties of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 443.80 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;2,2,2-trichloroethyl (1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 160835526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).