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

C12H23NO4 — CID 134169476

IUPAC1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one
SMILESCC(C)NC[C@H]1O[C@H](C(=O)C(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H23NO4/c1-6(2)9(14)12-11(16)10(15)8(17-12)5-13-7(3)4/h6-8,10-13,15-16H,5H2,1-4H3/t8-,10-,11-,12-/m1/s1
InChIKeyOMGOQZMSBLAFMV-HJQYOEGKSA-N
MW245.32 g/mol
LogP-0.30
Rot. Bonds5

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

1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one (PubChem CID 134169476) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one
PubChem CID134169476
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one
SMILESCC(C)NC[C@H]1O[C@H](C(=O)C(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H23NO4/c1-6(2)9(14)12-11(16)10(15)8(17-12)5-13-7(3)4/h6-8,10-13,15-16H,5H2,1-4H3/t8-,10-,11-,12-/m1/s1
InChIKeyOMGOQZMSBLAFMV-HJQYOEGKSA-N
XLogP-0.30
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one (CID 134169476) is 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one is CC(C)NC[C@H]1O[C@H](C(=O)C(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one?
The InChIKey is OMGOQZMSBLAFMV-HJQYOEGKSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6(2)9(14)12-11(16)10(15)8(17-12)5-13-7(3)4/h6-8,10-13,15-16H,5H2,1-4H3/t8-,10-,11-,12-/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one?
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one has a molecular weight of 245.32 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 134169476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).