[1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate

C11H21NO5 — CID 118348393

IUPAC[1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate
SMILESC=CCOCC(O)CN(C)CC(CO)OC=O
InChIInChI=1S/C11H21NO5/c1-3-4-16-8-10(15)5-12(2)6-11(7-13)17-9-14/h3,9-11,13,15H,1,4-8H2,2H3
InChIKeyXEANRPPGSNEWTC-UHFFFAOYSA-N
MW247.29 g/mol
LogP-0.98
Rot. Bonds11

About [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate

[1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate (PubChem CID 118348393) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate.

Molecular Properties

Compound Name[1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate
PubChem CID118348393
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Name[1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate
SMILESC=CCOCC(O)CN(C)CC(CO)OC=O
InChIInChI=1S/C11H21NO5/c1-3-4-16-8-10(15)5-12(2)6-11(7-13)17-9-14/h3,9-11,13,15H,1,4-8H2,2H3
InChIKeyXEANRPPGSNEWTC-UHFFFAOYSA-N
XLogP-0.98
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate?
The IUPAC name of [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate (CID 118348393) is [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate.
What is the SMILES notation for [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate?
The canonical SMILES for [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate is C=CCOCC(O)CN(C)CC(CO)OC=O.
What is the InChIKey of [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate?
The InChIKey is XEANRPPGSNEWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-3-4-16-8-10(15)5-12(2)6-11(7-13)17-9-14/h3,9-11,13,15H,1,4-8H2,2H3.
What are the key properties of [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate?
[1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate has a molecular weight of 247.29 g/mol, XLogP of -0.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[(2-hydroxy-3-prop-2-enoxypropyl)-methylamino]propan-2-yl] formate is sourced from PubChem (CID 118348393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).