(2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol

C12H23NO3 — CID 99798855

IUPAC(2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CN(C[C@@H]1CCC=CO1)[C@@H](C)CO
InChIInChI=1S/C12H23NO3/c1-10(9-14)13(7-11(2)15)8-12-5-3-4-6-16-12/h4,6,10-12,14-15H,3,5,7-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyVIFAEHGXYSEIFV-SRVKXCTJSA-N
MW229.32 g/mol
LogP0.74
Rot. Bonds6

About (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol

(2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol (PubChem CID 99798855) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol
PubChem CID99798855
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol
SMILESC[C@H](O)CN(C[C@@H]1CCC=CO1)[C@@H](C)CO
InChIInChI=1S/C12H23NO3/c1-10(9-14)13(7-11(2)15)8-12-5-3-4-6-16-12/h4,6,10-12,14-15H,3,5,7-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKeyVIFAEHGXYSEIFV-SRVKXCTJSA-N
XLogP0.74
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol (CID 99798855) is (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol is C[C@H](O)CN(C[C@@H]1CCC=CO1)[C@@H](C)CO.
What is the InChIKey of (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol?
The InChIKey is VIFAEHGXYSEIFV-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(9-14)13(7-11(2)15)8-12-5-3-4-6-16-12/h4,6,10-12,14-15H,3,5,7-9H2,1-2H3/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol?
(2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol has a molecular weight of 229.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methyl-[(2S)-1-hydroxypropan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 99798855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).