(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate

C29H31NO3 — CID 15992

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC1CC2CCCC(C1)N2Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO3/c31-28(29(32,23-13-6-2-7-14-23)24-15-8-3-9-16-24)33-27-19-25-17-10-18-26(20-27)30(25)21-22-11-4-1-5-12-22/h1-9,11-16,25-27,32H,10,17-21H2
InChIKeyARUBUBJNDDZSTJ-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.05
Rot. Bonds6

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate (PubChem CID 15992) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
PubChem CID15992
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OC1CC2CCCC(C1)N2Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO3/c31-28(29(32,23-13-6-2-7-14-23)24-15-8-3-9-16-24)33-27-19-25-17-10-18-26(20-27)30(25)21-22-11-4-1-5-12-22/h1-9,11-16,25-27,32H,10,17-21H2
InChIKeyARUBUBJNDDZSTJ-UHFFFAOYSA-N
XLogP5.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl] carbonochloridate;hydrochloride
CID 14762758
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride
CID 24834803
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
[(1S,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73415999
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
CID 68942830
10-benzyl-4-(trifluoromethyl)-10-azabicyclo[4.3.1]decan-3-ol
CID 171936976
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 70122183
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 53408523

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate (CID 15992) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate is O=C(OC1CC2CCCC(C1)N2Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate?
The InChIKey is ARUBUBJNDDZSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c31-28(29(32,23-13-6-2-7-14-23)24-15-8-3-9-16-24)33-27-19-25-17-10-18-26(20-27)30(25)21-22-11-4-1-5-12-22/h1-9,11-16,25-27,32H,10,17-21H2.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate has a molecular weight of 441.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 15992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).