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

C14H19NO3 — CID 101391991

IUPAC(1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESOC[C@@H]1C[C@@]2(Nc3ccccc3)C[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C14H19NO3/c16-8-9-6-14(7-11(9)12(17)13(14)18)15-10-4-2-1-3-5-10/h1-5,9,11-13,15-18H,6-8H2/t9-,11+,12+,13+,14+/m0/s1
InChIKeyKDOLKNXGFXHIBE-BTXBGFNFSA-N
MW249.31 g/mol
LogP0.59
Rot. Bonds3

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

(1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol (PubChem CID 101391991) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol
PubChem CID101391991
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol
SMILESOC[C@@H]1C[C@@]2(Nc3ccccc3)C[C@H]1[C@@H](O)[C@H]2O
InChIInChI=1S/C14H19NO3/c16-8-9-6-14(7-11(9)12(17)13(14)18)15-10-4-2-1-3-5-10/h1-5,9,11-13,15-18H,6-8H2/t9-,11+,12+,13+,14+/m0/s1
InChIKeyKDOLKNXGFXHIBE-BTXBGFNFSA-N
XLogP0.59
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol (CID 101391991) is (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol is OC[C@@H]1C[C@@]2(Nc3ccccc3)C[C@H]1[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is KDOLKNXGFXHIBE-BTXBGFNFSA-N. The full InChI is InChI=1S/C14H19NO3/c16-8-9-6-14(7-11(9)12(17)13(14)18)15-10-4-2-1-3-5-10/h1-5,9,11-13,15-18H,6-8H2/t9-,11+,12+,13+,14+/m0/s1.
What are the key properties of (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol?
(1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 249.31 g/mol, XLogP of 0.59, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-1-anilino-5-(hydroxymethyl)bicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 101391991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).