(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C19H21NO3 — CID 11695292

IUPAC(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](c1ccc(-c3ccoc3)cc1)C2
InChIInChI=1S/C19H21NO3/c1-20-15-6-7-17(20)18(19(21)22)16(10-15)13-4-2-12(3-5-13)14-8-9-23-11-14/h2-5,8-9,11,15-18H,6-7,10H2,1H3,(H,21,22)/t15-,16+,17+,18-/m0/s1
InChIKeyBHFYQBBLALJJAA-MLHJIOFPSA-N
MW311.38 g/mol
LogP3.60
Rot. Bonds3

About (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 11695292) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID11695292
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](c1ccc(-c3ccoc3)cc1)C2
InChIInChI=1S/C19H21NO3/c1-20-15-6-7-17(20)18(19(21)22)16(10-15)13-4-2-12(3-5-13)14-8-9-23-11-14/h2-5,8-9,11,15-18H,6-7,10H2,1H3,(H,21,22)/t15-,16+,17+,18-/m0/s1
InChIKeyBHFYQBBLALJJAA-MLHJIOFPSA-N
XLogP3.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 11695292) is (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](c1ccc(-c3ccoc3)cc1)C2.
What is the InChIKey of (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is BHFYQBBLALJJAA-MLHJIOFPSA-N. The full InChI is InChI=1S/C19H21NO3/c1-20-15-6-7-17(20)18(19(21)22)16(10-15)13-4-2-12(3-5-13)14-8-9-23-11-14/h2-5,8-9,11,15-18H,6-7,10H2,1H3,(H,21,22)/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-3-[4-(furan-3-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 11695292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).