(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate

C18H24ClNO3 — CID 4679312

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C
InChIInChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3
InChIKeyWTPAXDRULIZRDJ-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.67
Rot. Bonds5

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate (PubChem CID 4679312) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
PubChem CID4679312
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C
InChIInChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3
InChIKeyWTPAXDRULIZRDJ-UHFFFAOYSA-N
XLogP3.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Lifibrate
CID 31060
(4-Chloro-phenoxy)-acetic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2928132
(+/-)-Tropanyl 2-(4-chlorophenoxy)butanoate maleate
CID 11691005
1-Methylpiperidin-4-YL 2-(2,4-dichlorophenoxy)acetate hydrochloride
CID 2948699
Tocris-0751
CID 6604753
1-[6-(4-Chlorophenoxy)hexyl]piperidine;oxalic acid
CID 127038682
1-[7-(4-Chlorophenoxy)heptyl]piperidine;oxalic acid
CID 127040591
Tropine 2-(4-chlorophenoxy)butanoate maleate
CID 11576088
N-1159 hydrochloride
CID 89325
Tropine p-chlorophenoxyacetate
CID 201715
4-Piperidinecarboxylic acid, 1-acetyl-4-(4-chlorophenoxy)-, ethyl ester
CID 3054556
(1-Methylpiperidin-3-yl)methyl 2-(4-chlorophenoxy)acetate hydrochloride
CID 6917965

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate (CID 4679312) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate is CCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate?
The InChIKey is WTPAXDRULIZRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate has a molecular weight of 337.85 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate is sourced from PubChem (CID 4679312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).