(1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid

C24H33NO4S — CID 118984390

IUPAC(1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
SMILESCC(C)N1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIInChI=1S/C23H29NO.CH4O3S/c1-17(2)24-20-13-14-21(24)16-22(15-20)25-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5(2,3)4/h3-12,17,20-23H,13-16H2,1-2H3;1H3,(H,2,3,4)/t20-,21+,22?;
InChIKeyNLUJBZHBNXZLIL-RYTRYILZSA-N
MW431.60 g/mol
LogP4.70
Rot. Bonds5

About (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid

(1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid (PubChem CID 118984390) has the molecular formula C24H33NO4S and a molecular weight of 431.60 g/mol. Its IUPAC name is (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid.

Molecular Properties

Compound Name(1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
PubChem CID118984390
Molecular FormulaC24H33NO4S
Molecular Weight431.60 g/mol
Exact Mass431.21
IUPAC Name(1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid
SMILESCC(C)N1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
InChIInChI=1S/C23H29NO.CH4O3S/c1-17(2)24-20-13-14-21(24)16-22(15-20)25-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5(2,3)4/h3-12,17,20-23H,13-16H2,1-2H3;1H3,(H,2,3,4)/t20-,21+,22?;
InChIKeyNLUJBZHBNXZLIL-RYTRYILZSA-N
XLogP4.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

med.21724, Compound Benztropine
CID 1201549
Benztropine mesylate
CID 238053
Deptropine
CID 203911
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane
CID 10091491
Ethybenztropine
CID 20055089
Cogentin
CID 3246155
8-Azabicyclo[3.2.1]octane, 3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-, endo-
CID 16576
(3-Exo)-3-(10,11-dihydro-5H-dibenzo(A,D)(7)annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
CID 21124461
3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 3929516
Benztropine mesilate
CID 8584
3alpha-Bis(4-fluorophenyl)methoxytropane
CID 6604776
3-(Diphenylmethoxy)-8-methyl-8-azabicyclo(3.2.1)octane
CID 2344

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid?
The IUPAC name of (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid (CID 118984390) is (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid.
What is the SMILES notation for (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid?
The canonical SMILES for (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid is CC(C)N1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O.
What is the InChIKey of (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid?
The InChIKey is NLUJBZHBNXZLIL-RYTRYILZSA-N. The full InChI is InChI=1S/C23H29NO.CH4O3S/c1-17(2)24-20-13-14-21(24)16-22(15-20)25-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5(2,3)4/h3-12,17,20-23H,13-16H2,1-2H3;1H3,(H,2,3,4)/t20-,21+,22?;.
What are the key properties of (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid?
(1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid has a molecular weight of 431.60 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-benzhydryloxy-8-propan-2-yl-8-azabicyclo[3.2.1]octane;methanesulfonic acid is sourced from PubChem (CID 118984390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).