1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one

C11H21NO4 — CID 129088086

IUPAC1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one
SMILESCC(C)N[C@@H]1C(C(=O)C(C)C)O[C@H](O)[C@@H]1O
InChIInChI=1S/C11H21NO4/c1-5(2)8(13)10-7(12-6(3)4)9(14)11(15)16-10/h5-7,9-12,14-15H,1-4H3/t7-,9+,10?,11-/m0/s1
InChIKeyCCJIPUCZLIHGIF-SAUKGMNBSA-N
MW231.29 g/mol
LogP-0.34
Rot. Bonds4

About 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one

1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one (PubChem CID 129088086) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one
PubChem CID129088086
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one
SMILESCC(C)N[C@@H]1C(C(=O)C(C)C)O[C@H](O)[C@@H]1O
InChIInChI=1S/C11H21NO4/c1-5(2)8(13)10-7(12-6(3)4)9(14)11(15)16-10/h5-7,9-12,14-15H,1-4H3/t7-,9+,10?,11-/m0/s1
InChIKeyCCJIPUCZLIHGIF-SAUKGMNBSA-N
XLogP-0.34
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one (CID 129088086) is 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one is CC(C)N[C@@H]1C(C(=O)C(C)C)O[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one?
The InChIKey is CCJIPUCZLIHGIF-SAUKGMNBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-5(2)8(13)10-7(12-6(3)4)9(14)11(15)16-10/h5-7,9-12,14-15H,1-4H3/t7-,9+,10?,11-/m0/s1.
What are the key properties of 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one?
1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one has a molecular weight of 231.29 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5S)-4,5-dihydroxy-3-(propan-2-ylamino)oxolan-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 129088086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).