(1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid

C11H17NO3 — CID 124838616

IUPAC(1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)N[C@H]2C(=O)O
InChIInChI=1S/C11H17NO3/c1-10(2)6-4-5-11(10,3)9(15)12-7(6)8(13)14/h6-7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7+,11+/m0/s1
InChIKeyIESDHOCDGPLGJG-MVKOHCKWSA-N
MW211.26 g/mol
LogP1.01
Rot. Bonds1

About (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 124838616) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID124838616
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)N[C@H]2C(=O)O
InChIInChI=1S/C11H17NO3/c1-10(2)6-4-5-11(10,3)9(15)12-7(6)8(13)14/h6-7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7+,11+/m0/s1
InChIKeyIESDHOCDGPLGJG-MVKOHCKWSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
CID 100996791
methyl (1R,2R,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
CID 99961433
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 71436692
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
2-oxo-2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98055508
2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 51605286
3-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 7054562
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
CID 25090329
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 124838616) is (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid is CC1(C)[C@H]2CC[C@]1(C)C(=O)N[C@H]2C(=O)O.
What is the InChIKey of (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is IESDHOCDGPLGJG-MVKOHCKWSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(2)6-4-5-11(10,3)9(15)12-7(6)8(13)14/h6-7H,4-5H2,1-3H3,(H,12,15)(H,13,14)/t6-,7+,11+/m0/s1.
What are the key properties of (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 124838616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).