(3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol

C8H17NO4 — CID 126606523

IUPAC(3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol
SMILESOCCNCC1OCCC(O)[C@@H]1O
InChIInChI=1S/C8H17NO4/c10-3-2-9-5-7-8(12)6(11)1-4-13-7/h6-12H,1-5H2/t6?,7?,8-/m0/s1
InChIKeyWPCXPFIQKXUBJQ-RRQHEKLDSA-N
MW191.23 g/mol
LogP-1.92
Rot. Bonds4

About (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol

(3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol (PubChem CID 126606523) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol.

Molecular Properties

Compound Name(3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol
PubChem CID126606523
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name(3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol
SMILESOCCNCC1OCCC(O)[C@@H]1O
InChIInChI=1S/C8H17NO4/c10-3-2-9-5-7-8(12)6(11)1-4-13-7/h6-12H,1-5H2/t6?,7?,8-/m0/s1
InChIKeyWPCXPFIQKXUBJQ-RRQHEKLDSA-N
XLogP-1.92
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol?
The IUPAC name of (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol (CID 126606523) is (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol.
What is the SMILES notation for (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol?
The canonical SMILES for (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol is OCCNCC1OCCC(O)[C@@H]1O.
What is the InChIKey of (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol?
The InChIKey is WPCXPFIQKXUBJQ-RRQHEKLDSA-N. The full InChI is InChI=1S/C8H17NO4/c10-3-2-9-5-7-8(12)6(11)1-4-13-7/h6-12H,1-5H2/t6?,7?,8-/m0/s1.
What are the key properties of (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol?
(3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol has a molecular weight of 191.23 g/mol, XLogP of -1.92, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-hydroxyethylamino)methyl]oxane-3,4-diol is sourced from PubChem (CID 126606523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).