[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride

C12H20ClNO3 — CID 11010769

IUPAC[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[NH3+])C2=O.[Cl-]
InChIInChI=1S/C12H19NO3.ClH/c1-11(2)7-4-5-12(11,3)10(9(7)15)16-8(14)6-13;/h7,10H,4-6,13H2,1-3H3;1H/t7-,10-,12+;/m1./s1
InChIKeyHJVRNIFPCNHOJZ-HZVBROPVSA-N
MW261.75 g/mol
LogP-2.83
Rot. Bonds2

About [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride

[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride (PubChem CID 11010769) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride.

Molecular Properties

Compound Name[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride
PubChem CID11010769
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Name[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[NH3+])C2=O.[Cl-]
InChIInChI=1S/C12H19NO3.ClH/c1-11(2)7-4-5-12(11,3)10(9(7)15)16-8(14)6-13;/h7,10H,4-6,13H2,1-3H3;1H/t7-,10-,12+;/m1./s1
InChIKeyHJVRNIFPCNHOJZ-HZVBROPVSA-N
XLogP-2.83
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 5-2.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
CID 130754394
(1S,4S)-1,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbaldehyde
CID 134987418
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 99959432
methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
CID 14084988
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride?
The IUPAC name of [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride (CID 11010769) is [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride.
What is the SMILES notation for [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride?
The canonical SMILES for [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C[NH3+])C2=O.[Cl-].
What is the InChIKey of [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride?
The InChIKey is HJVRNIFPCNHOJZ-HZVBROPVSA-N. The full InChI is InChI=1S/C12H19NO3.ClH/c1-11(2)7-4-5-12(11,3)10(9(7)15)16-8(14)6-13;/h7,10H,4-6,13H2,1-3H3;1H/t7-,10-,12+;/m1./s1.
What are the key properties of [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride?
[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride has a molecular weight of 261.75 g/mol, XLogP of -2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium chloride is sourced from PubChem (CID 11010769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).