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

C11H17NO3 — CID 124676840

IUPACmethyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C1)C(C)(C)C(=O)N2
InChIInChI=1S/C11H17NO3/c1-10(2)7-4-5-11(6-7,9(14)15-3)12-8(10)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-,11+/m0/s1
InChIKeySVWUGFWNBDRGTO-WRWORJQWSA-N
MW211.26 g/mol
LogP0.85
Rot. Bonds1

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

methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 124676840) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate
PubChem CID124676840
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C1)C(C)(C)C(=O)N2
InChIInChI=1S/C11H17NO3/c1-10(2)7-4-5-11(6-7,9(14)15-3)12-8(10)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-,11+/m0/s1
InChIKeySVWUGFWNBDRGTO-WRWORJQWSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (1S,5R)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate
CID 129413553
(1R,5R)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 129413549
methyl (1R,5R)-8,8-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate
CID 129413544
methyl (3R,4aR,7aR)-3-acetamido-3-methyl-2-oxo-1,4,4a,5,6,7-hexahydrocyclopenta[b]pyridine-7a-carboxylate
CID 11425643
methyl (1S,2R,5S,8R)-3-oxo-4-azatricyclo[3.3.0.02,8]octane-5-carboxylate
CID 11788632
methyl (1S,2R,4S)-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 124858995
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
methyl (1R,3R,6S,7S)-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylate
CID 98151666
N-[(1S,4S)-3,3-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetamide
CID 100974416
(1R,4R)-N-(4-methoxyphenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 830402
(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 6560191
methyl 2-azabicyclo[3.2.0]heptane-1-carboxylate;hydrochloride
CID 165496032

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate (CID 124676840) is methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate is COC(=O)[C@@]12CC[C@@H](C1)C(C)(C)C(=O)N2.
What is the InChIKey of methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is SVWUGFWNBDRGTO-WRWORJQWSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(2)7-4-5-11(6-7,9(14)15-3)12-8(10)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-,11+/m0/s1.
What are the key properties of methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate?
methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 124676840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).