[(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol

C19H21NO3 — CID 68890378

IUPAC[(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol
SMILESOC[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C19H21NO3/c21-13-18-17-12-20(11-15-7-3-1-4-8-15)14-19(22-17,23-18)16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2/t17-,18-,19+/m0/s1
InChIKeyPISHNAMZIOCNDM-GBESFXJTSA-N
MW311.38 g/mol
LogP2.13
Rot. Bonds4

About [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol

[(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol (PubChem CID 68890378) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol
PubChem CID68890378
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol
SMILESOC[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C19H21NO3/c21-13-18-17-12-20(11-15-7-3-1-4-8-15)14-19(22-17,23-18)16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2/t17-,18-,19+/m0/s1
InChIKeyPISHNAMZIOCNDM-GBESFXJTSA-N
XLogP2.13
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol?
The IUPAC name of [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol (CID 68890378) is [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol.
What is the SMILES notation for [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol?
The canonical SMILES for [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol is OC[C@@H]1O[C@@]2(c3ccccc3)CN(Cc3ccccc3)C[C@@H]1O2.
What is the InChIKey of [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol?
The InChIKey is PISHNAMZIOCNDM-GBESFXJTSA-N. The full InChI is InChI=1S/C19H21NO3/c21-13-18-17-12-20(11-15-7-3-1-4-8-15)14-19(22-17,23-18)16-9-5-2-6-10-16/h1-10,17-18,21H,11-14H2/t17-,18-,19+/m0/s1.
What are the key properties of [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol?
[(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol has a molecular weight of 311.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7S)-3-benzyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-7-yl]methanol is sourced from PubChem (CID 68890378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).