2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate

C7H15NO5 — CID 139093874

IUPAC2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate
SMILESO.O=C([O-])C[C@@H]1[NH2+]CC[C@@H](O)[C@H]1O
InChIInChI=1S/C7H13NO4.H2O/c9-5-1-2-8-4(7(5)12)3-6(10)11;/h4-5,7-9,12H,1-3H2,(H,10,11);1H2/t4-,5+,7-;/m0./s1
InChIKeyOBTWLONQFGERMM-YDSVSURXSA-N
MW193.20 g/mol
LogP-4.64
Rot. Bonds2

About 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate

2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate (PubChem CID 139093874) has the molecular formula C7H15NO5 and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate.

Molecular Properties

Compound Name2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate
PubChem CID139093874
Molecular FormulaC7H15NO5
Molecular Weight193.20 g/mol
Exact Mass193.10
IUPAC Name2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate
SMILESO.O=C([O-])C[C@@H]1[NH2+]CC[C@@H](O)[C@H]1O
InChIInChI=1S/C7H13NO4.H2O/c9-5-1-2-8-4(7(5)12)3-6(10)11;/h4-5,7-9,12H,1-3H2,(H,10,11);1H2/t4-,5+,7-;/m0./s1
InChIKeyOBTWLONQFGERMM-YDSVSURXSA-N
XLogP-4.64
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-4.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate?
The IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate (CID 139093874) is 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate.
What is the SMILES notation for 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate?
The canonical SMILES for 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate is O.O=C([O-])C[C@@H]1[NH2+]CC[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate?
The InChIKey is OBTWLONQFGERMM-YDSVSURXSA-N. The full InChI is InChI=1S/C7H13NO4.H2O/c9-5-1-2-8-4(7(5)12)3-6(10)11;/h4-5,7-9,12H,1-3H2,(H,10,11);1H2/t4-,5+,7-;/m0./s1.
What are the key properties of 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate?
2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate has a molecular weight of 193.20 g/mol, XLogP of -4.64, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-3,4-dihydroxypiperidin-1-ium-2-yl]acetate;hydrate is sourced from PubChem (CID 139093874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).