methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate

C14H25NO2 — CID 7859072

IUPACmethyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
SMILESCOC(=O)CCN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C14H25NO2/c1-13(2)7-11-8-14(3,9-13)10-15(11)6-5-12(16)17-4/h11H,5-10H2,1-4H3/t11-,14-/m1/s1
InChIKeyUVQMZVZKKHPEQR-BXUZGUMPSA-N
MW239.36 g/mol
LogP2.45
Rot. Bonds3

About methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate

methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate (PubChem CID 7859072) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
PubChem CID7859072
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
SMILESCOC(=O)CCN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C14H25NO2/c1-13(2)7-11-8-14(3,9-13)10-15(11)6-5-12(16)17-4/h11H,5-10H2,1-4H3/t11-,14-/m1/s1
InChIKeyUVQMZVZKKHPEQR-BXUZGUMPSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate with MolForge

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Related Compounds

3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
CID 50932554
3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
CID 2502625
(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 98126003
2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]acetic acid
CID 82042880
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate
CID 11292117
3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile
CID 7859074
5-hydroxy-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 79198764
(2S)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-2-ol
CID 124723853
4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 102552576
N-(4-aminophenyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 82224567
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid
CID 20991971

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate?
The IUPAC name of methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate (CID 7859072) is methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate is COC(=O)CCN1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate?
The InChIKey is UVQMZVZKKHPEQR-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H25NO2/c1-13(2)7-11-8-14(3,9-13)10-15(11)6-5-12(16)17-4/h11H,5-10H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate?
methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate has a molecular weight of 239.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate is sourced from PubChem (CID 7859072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).