3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane

C13H22ClNO — CID 103139777

IUPAC3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCC1CCC(CN2C3CCC2CC(Cl)C3)O1
InChIInChI=1S/C13H22ClNO/c1-9-2-5-13(16-9)8-15-11-3-4-12(15)7-10(14)6-11/h9-13H,2-8H2,1H3
InChIKeyHHAJUZBDOTXCQN-UHFFFAOYSA-N
MW243.78 g/mol
LogP2.79
Rot. Bonds2

About 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane

3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 103139777) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane
PubChem CID103139777
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCC1CCC(CN2C3CCC2CC(Cl)C3)O1
InChIInChI=1S/C13H22ClNO/c1-9-2-5-13(16-9)8-15-11-3-4-12(15)7-10(14)6-11/h9-13H,2-8H2,1H3
InChIKeyHHAJUZBDOTXCQN-UHFFFAOYSA-N
XLogP2.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-4-chloro-2,6-dimethyloxane
CID 124564332
1-[(2S,5R)-5-methyloxolan-2-yl]propan-2-one
CID 45085675
(3R,4S)-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine-3,4-diol
CID 103137660
(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane
CID 131010757
2-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]acetic acid
CID 82839087
3-bromo-2,2-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrrolidine
CID 130977992
1-(3-chlorocyclopentyl)-N-[(5-methyloxolan-2-yl)methyl]methanamine
CID 106120936
1-[[(2S,5S)-5-methyloxolan-2-yl]methyl]pyrazole
CID 145143851
[(2R,5R)-5-methyloxolan-2-yl]methanamine
CID 124512926
3,3,6,6-tetramethyl-1-[(5-methyloxolan-2-yl)methyl]piperazine-2,5-dione
CID 103141794
6-(chloromethyl)-2,2-dimethyl-4-[(5-methyloxolan-2-yl)methyl]morpholine
CID 103140049
5,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]imidazolidine-2,4-dione
CID 103140373

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane (CID 103139777) is 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane is CC1CCC(CN2C3CCC2CC(Cl)C3)O1.
What is the InChIKey of 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is HHAJUZBDOTXCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO/c1-9-2-5-13(16-9)8-15-11-3-4-12(15)7-10(14)6-11/h9-13H,2-8H2,1H3.
What are the key properties of 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane?
3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 243.78 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 103139777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).