5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid

C17H25NO3 — CID 20991300

IUPAC5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C17H25NO3/c1-11-12(5-14(21-11)15(19)20)8-18-10-17(4)7-13(18)6-16(2,3)9-17/h5,13H,6-10H2,1-4H3,(H,19,20)
InChIKeySFUGQZFKFRZVKE-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.69
Rot. Bonds3

About 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid

5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid (PubChem CID 20991300) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid
PubChem CID20991300
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C17H25NO3/c1-11-12(5-14(21-11)15(19)20)8-18-10-17(4)7-13(18)6-16(2,3)9-17/h5,13H,6-10H2,1-4H3,(H,19,20)
InChIKeySFUGQZFKFRZVKE-UHFFFAOYSA-N
XLogP3.69
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

(1R,5R)-6-[(4-chlorophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50937998
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 82212445
[2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]phenyl]methanamine
CID 82135544
5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 106318975
4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 55076314
(1S,5S)-1,3,3-trimethyl-6-[(4-nitrophenyl)methyl]-6-azabicyclo[3.2.1]octane
CID 98108756
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid
CID 20991971
5-methyl-4-[[2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 62274666
(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-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 77086156
4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 62350360

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid (CID 20991300) is 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid?
The InChIKey is SFUGQZFKFRZVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-12(5-14(21-11)15(19)20)8-18-10-17(4)7-13(18)6-16(2,3)9-17/h5,13H,6-10H2,1-4H3,(H,19,20).
What are the key properties of 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid?
5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 20991300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).