[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate

C9H14ClNO2 — CID 130870380

IUPAC[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H](Cl)C[C@@H]1N2
InChIInChI=1S/C9H14ClNO2/c1-5(12)13-9-4-7-2-6(10)3-8(9)11-7/h6-9,11H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyWVHNZGAMOOSDLB-UYXSQOIJSA-N
MW203.67 g/mol
LogP1.05
Rot. Bonds1

About [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate

[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate (PubChem CID 130870380) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate
PubChem CID130870380
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@H](Cl)C[C@@H]1N2
InChIInChI=1S/C9H14ClNO2/c1-5(12)13-9-4-7-2-6(10)3-8(9)11-7/h6-9,11H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1
InChIKeyWVHNZGAMOOSDLB-UYXSQOIJSA-N
XLogP1.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
CID 139016634
ethyl (2R)-5-acetyloxy-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 131734831
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate
CID 130020157
[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
CID 6994876
CID 101452833
CID 101452833
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate?
The IUPAC name of [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate (CID 130870380) is [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate.
What is the SMILES notation for [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate?
The canonical SMILES for [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C[C@H](Cl)C[C@@H]1N2.
What is the InChIKey of [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate?
The InChIKey is WVHNZGAMOOSDLB-UYXSQOIJSA-N. The full InChI is InChI=1S/C9H14ClNO2/c1-5(12)13-9-4-7-2-6(10)3-8(9)11-7/h6-9,11H,2-4H2,1H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate?
[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate has a molecular weight of 203.67 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate is sourced from PubChem (CID 130870380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).