[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate

C21H28ClNO4 — CID 23736823

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H28ClNO4/c1-14-7-15(22)5-6-17(14)26-11-19(25)27-10-18(24)23-13-21(4)9-16(23)8-20(2,3)12-21/h5-7,16H,8-13H2,1-4H3
InChIKeyQNMYMTXLVYKWOU-UHFFFAOYSA-N
MW393.91 g/mol
LogP4.00
Rot. Bonds5

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 23736823) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID23736823
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H28ClNO4/c1-14-7-15(22)5-6-17(14)26-11-19(25)27-10-18(24)23-13-21(4)9-16(23)8-20(2,3)12-21/h5-7,16H,8-13H2,1-4H3
InChIKeyQNMYMTXLVYKWOU-UHFFFAOYSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 5102666
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412518
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412519
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-naphthalen-2-yloxyacetate
CID 7843419
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787318
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
2-(4-bromo-2-chloro-6-methylphenoxy)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11891557
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 7041173
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779587

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate (CID 23736823) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is QNMYMTXLVYKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-14-7-15(22)5-6-17(14)26-11-19(25)27-10-18(24)23-13-21(4)9-16(23)8-20(2,3)12-21/h5-7,16H,8-13H2,1-4H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 393.91 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 23736823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).