(4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol

C13H16N2O5 — CID 10401413

IUPAC(4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
SMILESOC[C@@]1(O)C2N=C(Nc3ccccc3)OC2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16N2O5/c16-6-13(19)10-9(8(17)11(13)18)20-12(15-10)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,15)/t8-,9?,10?,11+,13-/m1/s1
InChIKeyPJXRRLLVUMWQBK-RJOHJDBVSA-N
MW280.28 g/mol
LogP-1.32
Rot. Bonds2

About (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol

(4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol (PubChem CID 10401413) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol.

Molecular Properties

Compound Name(4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
PubChem CID10401413
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
SMILESOC[C@@]1(O)C2N=C(Nc3ccccc3)OC2[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16N2O5/c16-6-13(19)10-9(8(17)11(13)18)20-12(15-10)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,15)/t8-,9?,10?,11+,13-/m1/s1
InChIKeyPJXRRLLVUMWQBK-RJOHJDBVSA-N
XLogP-1.32
TPSA114.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol?
The IUPAC name of (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol (CID 10401413) is (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol.
What is the SMILES notation for (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol?
The canonical SMILES for (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol is OC[C@@]1(O)C2N=C(Nc3ccccc3)OC2[C@@H](O)[C@@H]1O.
What is the InChIKey of (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol?
The InChIKey is PJXRRLLVUMWQBK-RJOHJDBVSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-6-13(19)10-9(8(17)11(13)18)20-12(15-10)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,15)/t8-,9?,10?,11+,13-/m1/s1.
What are the key properties of (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol?
(4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol has a molecular weight of 280.28 g/mol, XLogP of -1.32, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-2-anilino-4-(hydroxymethyl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol is sourced from PubChem (CID 10401413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).