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

C12H19NO3 — CID 100996791

IUPACmethyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1NC(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H19NO3/c1-11(2)7-5-6-12(11,3)10(15)13-8(7)9(14)16-4/h7-8H,5-6H2,1-4H3,(H,13,15)/t7-,8?,12+/m1/s1
InChIKeyMSBDSSNIFTVKTO-RLWSYNJZSA-N
MW225.29 g/mol
LogP1.10
Rot. Bonds1

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

methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 100996791) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID100996791
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1NC(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C12H19NO3/c1-11(2)7-5-6-12(11,3)10(15)13-8(7)9(14)16-4/h7-8H,5-6H2,1-4H3,(H,13,15)/t7-,8?,12+/m1/s1
InChIKeyMSBDSSNIFTVKTO-RLWSYNJZSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (1R,2R,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate
CID 99961433
(1R,2R,5S)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 124838616
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 71436692
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
(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
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
methyl (3S)-4,4-dimethyl-2-oxopyrrolidine-3-carboxylate
CID 97292714
(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-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
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
CID 25090329

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate (CID 100996791) is methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1NC(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MSBDSSNIFTVKTO-RLWSYNJZSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(2)7-5-6-12(11,3)10(15)13-8(7)9(14)16-4/h7-8H,5-6H2,1-4H3,(H,13,15)/t7-,8?,12+/m1/s1.
What are the key properties of methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-5,8,8-trimethyl-4-oxo-3-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 100996791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).