(2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one

C8H13NO4 — CID 163620049

IUPAC(2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one
SMILESC[C@@H]1O[C@@]2(CCNC2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H13NO4/c1-4-5(10)6(11)8(13-4)2-3-9-7(8)12/h4-6,10-11H,2-3H2,1H3,(H,9,12)/t4-,5+,6+,8-/m0/s1
InChIKeyHNHXZRUERYFRHH-FJDLHZNMSA-N
MW187.19 g/mol
LogP-1.61
Rot. Bonds

About (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one

(2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one (PubChem CID 163620049) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one
PubChem CID163620049
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one
SMILESC[C@@H]1O[C@@]2(CCNC2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H13NO4/c1-4-5(10)6(11)8(13-4)2-3-9-7(8)12/h4-6,10-11H,2-3H2,1H3,(H,9,12)/t4-,5+,6+,8-/m0/s1
InChIKeyHNHXZRUERYFRHH-FJDLHZNMSA-N
XLogP-1.61
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one?
The IUPAC name of (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one (CID 163620049) is (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one.
What is the SMILES notation for (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one?
The canonical SMILES for (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one is C[C@@H]1O[C@@]2(CCNC2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one?
The InChIKey is HNHXZRUERYFRHH-FJDLHZNMSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-5(10)6(11)8(13-4)2-3-9-7(8)12/h4-6,10-11H,2-3H2,1H3,(H,9,12)/t4-,5+,6+,8-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one?
(2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one has a molecular weight of 187.19 g/mol, XLogP of -1.61, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-3,4-dihydroxy-2-methyl-1-oxa-7-azaspiro[4.4]nonan-6-one is sourced from PubChem (CID 163620049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).