(1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol

C15H21NO3 — CID 11701665

IUPAC(1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESOC[C@H]1C[C@@]2(NCc3ccccc3)C[C@@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C15H21NO3/c17-9-11-6-15(7-12(11)13(18)14(15)19)16-8-10-4-2-1-3-5-10/h1-5,11-14,16-19H,6-9H2/t11-,12+,13+,14-,15-/m1/s1
InChIKeyLPOOFAQPXODJPV-GZBLMMOJSA-N
MW263.34 g/mol
LogP0.27
Rot. Bonds4

About (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol

(1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol (PubChem CID 11701665) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol
PubChem CID11701665
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESOC[C@H]1C[C@@]2(NCc3ccccc3)C[C@@H]1[C@H](O)[C@H]2O
InChIInChI=1S/C15H21NO3/c17-9-11-6-15(7-12(11)13(18)14(15)19)16-8-10-4-2-1-3-5-10/h1-5,11-14,16-19H,6-9H2/t11-,12+,13+,14-,15-/m1/s1
InChIKeyLPOOFAQPXODJPV-GZBLMMOJSA-N
XLogP0.27
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol (CID 11701665) is (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol is OC[C@H]1C[C@@]2(NCc3ccccc3)C[C@@H]1[C@H](O)[C@H]2O.
What is the InChIKey of (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is LPOOFAQPXODJPV-GZBLMMOJSA-N. The full InChI is InChI=1S/C15H21NO3/c17-9-11-6-15(7-12(11)13(18)14(15)19)16-8-10-4-2-1-3-5-10/h1-5,11-14,16-19H,6-9H2/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol?
(1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 263.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5S)-1-(benzylamino)-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 11701665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).