methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate

C10H19NO4 — CID 143797005

IUPACmethyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](CO)NCC1CCOCC1
InChIInChI=1S/C10H19NO4/c1-14-10(13)9(7-12)11-6-8-2-4-15-5-3-8/h8-9,11-12H,2-7H2,1H3/t9-/m0/s1
InChIKeyCZAAJHHJOQIJDI-VIFPVBQESA-N
MW217.26 g/mol
LogP-0.46
Rot. Bonds5

About methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate

methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate (PubChem CID 143797005) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate
PubChem CID143797005
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namemethyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate
SMILESCOC(=O)[C@H](CO)NCC1CCOCC1
InChIInChI=1S/C10H19NO4/c1-14-10(13)9(7-12)11-6-8-2-4-15-5-3-8/h8-9,11-12H,2-7H2,1H3/t9-/m0/s1
InChIKeyCZAAJHHJOQIJDI-VIFPVBQESA-N
XLogP-0.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate (CID 143797005) is methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate is COC(=O)[C@H](CO)NCC1CCOCC1.
What is the InChIKey of methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate?
The InChIKey is CZAAJHHJOQIJDI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19NO4/c1-14-10(13)9(7-12)11-6-8-2-4-15-5-3-8/h8-9,11-12H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate?
methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate has a molecular weight of 217.26 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-(oxan-4-ylmethylamino)propanoate is sourced from PubChem (CID 143797005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).