(1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol

C15H21NO4 — CID 10588744

IUPAC(1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol
SMILESOC[C@@H](O)[C@H]1[C@H]2C[C@H]([C@H](O)[C@@H]2O)N1Cc1ccccc1
InChIInChI=1S/C15H21NO4/c17-8-12(18)13-10-6-11(15(20)14(10)19)16(13)7-9-4-2-1-3-5-9/h1-5,10-15,17-20H,6-8H2/t10-,11-,12-,13-,14-,15+/m1/s1
InChIKeyLTOGMYFIJJZTRX-OJVARPOJSA-N
MW279.34 g/mol
LogP-0.67
Rot. Bonds4

About (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol

(1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol (PubChem CID 10588744) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol.

Molecular Properties

Compound Name(1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol
PubChem CID10588744
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol
SMILESOC[C@@H](O)[C@H]1[C@H]2C[C@H]([C@H](O)[C@@H]2O)N1Cc1ccccc1
InChIInChI=1S/C15H21NO4/c17-8-12(18)13-10-6-11(15(20)14(10)19)16(13)7-9-4-2-1-3-5-9/h1-5,10-15,17-20H,6-8H2/t10-,11-,12-,13-,14-,15+/m1/s1
InChIKeyLTOGMYFIJJZTRX-OJVARPOJSA-N
XLogP-0.67
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol with MolForge

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Related Compounds

3,4-Pyrrolidinediol, 2-(1,2-dihydroxyethyl)-1-(phenylmethyl)-, (2S-(22alpha(R*),3beta,4beta))-
CID 451999
N-Benzyl-1,4-dideoxy-1,4-imino-D-glucitol
CID 451995
N-Benzyl-1,4-dideoxy-1,4-imino-D-allitol
CID 452014
(2S,3S,4R)-1-benzyl-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol
CID 14101285
{2-Benzyl-2-azabicyclo[2.2.1]heptan-3-yl}methanol
CID 85264098
2-Benzyl-3-(fluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
CID 118940557
(3S)-2-benzyl-3-(trifluoromethyl)-2-azabicyclo[2.2.1]heptane-5,6-diol
CID 178143352
(2S,3R,4S,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-3,4-diol
CID 71697441
(1R,4R,7S,8R,9S,10R)-6-benzyl-2,5-dioxa-6-azatricyclo[5.2.1.04,8]decane-9,10-diol
CID 139089978
[(1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 10775148
(1S)-1-(2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl)ethanol
CID 100967230
(1S,4R,6S)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-ol
CID 10680303

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The IUPAC name of (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol (CID 10588744) is (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol.
What is the SMILES notation for (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The canonical SMILES for (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol is OC[C@@H](O)[C@H]1[C@H]2C[C@H]([C@H](O)[C@@H]2O)N1Cc1ccccc1.
What is the InChIKey of (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
The InChIKey is LTOGMYFIJJZTRX-OJVARPOJSA-N. The full InChI is InChI=1S/C15H21NO4/c17-8-12(18)13-10-6-11(15(20)14(10)19)16(13)7-9-4-2-1-3-5-9/h1-5,10-15,17-20H,6-8H2/t10-,11-,12-,13-,14-,15+/m1/s1.
What are the key properties of (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol?
(1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol has a molecular weight of 279.34 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R,6S)-2-benzyl-3-[(1S)-1,2-dihydroxyethyl]-2-azabicyclo[2.2.1]heptane-5,6-diol is sourced from PubChem (CID 10588744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).