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

C16H21NO3 — CID 18654350

IUPAC(1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1[C@@H]2CC[C@H]1C(Cc1ccccc1)[C@H](O)[C@@H]2C(=O)O
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)14(16(19)20)15(18)11(12)9-10-5-3-2-4-6-10/h2-6,11-15,18H,7-9H2,1H3,(H,19,20)/t11?,12-,13+,14+,15-/m0/s1
InChIKeyVQWHBCCPGAVMBJ-CMAIEHALSA-N
MW275.35 g/mol
LogP1.38
Rot. Bonds3

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

(1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 18654350) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID18654350
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCN1[C@@H]2CC[C@H]1C(Cc1ccccc1)[C@H](O)[C@@H]2C(=O)O
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)14(16(19)20)15(18)11(12)9-10-5-3-2-4-6-10/h2-6,11-15,18H,7-9H2,1H3,(H,19,20)/t11?,12-,13+,14+,15-/m0/s1
InChIKeyVQWHBCCPGAVMBJ-CMAIEHALSA-N
XLogP1.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Related Compounds

((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Anisodamine
CID 6918612
Benzoylecgonine
CID 448223
Npc209773
CID 174174
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
Ipratropium
CID 657309
Win 35428
CID 105056
Atropine, sulfate (1:1)
CID 12310714
Ioflupane
CID 10048368
Atropine oxide
CID 3000668
(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 442997

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 18654350) is (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is CN1[C@@H]2CC[C@H]1C(Cc1ccccc1)[C@H](O)[C@@H]2C(=O)O.
What is the InChIKey of (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is VQWHBCCPGAVMBJ-CMAIEHALSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)14(16(19)20)15(18)11(12)9-10-5-3-2-4-6-10/h2-6,11-15,18H,7-9H2,1H3,(H,19,20)/t11?,12-,13+,14+,15-/m0/s1.
What are the key properties of (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-4-benzyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 18654350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).