[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate

C19H24ClNO4 — CID 23965203

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)ccc2O)C1
InChIInChI=1S/C19H24ClNO4/c1-18(2)7-13-8-19(3,10-18)11-21(13)16(23)9-25-17(24)14-6-12(20)4-5-15(14)22/h4-6,13,22H,7-11H2,1-3H3
InChIKeyGTPLUCQVNZJULM-UHFFFAOYSA-N
MW365.86 g/mol
LogP3.63
Rot. Bonds3

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 23965203) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate
PubChem CID23965203
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)ccc2O)C1
InChIInChI=1S/C19H24ClNO4/c1-18(2)7-13-8-19(3,10-18)11-21(13)16(23)9-25-17(24)14-6-12(20)4-5-15(14)22/h4-6,13,22H,7-11H2,1-3H3
InChIKeyGTPLUCQVNZJULM-UHFFFAOYSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 23849906
[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,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-fluorobenzoate
CID 7873271
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-phenylbenzoate
CID 50937544
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 23736823
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 98183493
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180

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] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate (CID 23965203) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2cc(Cl)ccc2O)C1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is GTPLUCQVNZJULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-18(2)7-13-8-19(3,10-18)11-21(13)16(23)9-25-17(24)14-6-12(20)4-5-15(14)22/h4-6,13,22H,7-11H2,1-3H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 365.86 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 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] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 23965203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).