[1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate

C12H21NO6 — CID 118348389

IUPAC[1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate
SMILESC=CCOCC(CN(C)CC(CO)OC=O)OC=O
InChIInChI=1S/C12H21NO6/c1-3-4-17-8-12(19-10-16)6-13(2)5-11(7-14)18-9-15/h3,9-12,14H,1,4-8H2,2H3
InChIKeyKYYCOTZWGVFOGI-UHFFFAOYSA-N
MW275.30 g/mol
LogP-0.80
Rot. Bonds13

About [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate

[1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate (PubChem CID 118348389) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate.

Molecular Properties

Compound Name[1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate
PubChem CID118348389
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name[1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate
SMILESC=CCOCC(CN(C)CC(CO)OC=O)OC=O
InChIInChI=1S/C12H21NO6/c1-3-4-17-8-12(19-10-16)6-13(2)5-11(7-14)18-9-15/h3,9-12,14H,1,4-8H2,2H3
InChIKeyKYYCOTZWGVFOGI-UHFFFAOYSA-N
XLogP-0.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate?
The IUPAC name of [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate (CID 118348389) is [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate.
What is the SMILES notation for [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate?
The canonical SMILES for [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate is C=CCOCC(CN(C)CC(CO)OC=O)OC=O.
What is the InChIKey of [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate?
The InChIKey is KYYCOTZWGVFOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-3-4-17-8-12(19-10-16)6-13(2)5-11(7-14)18-9-15/h3,9-12,14H,1,4-8H2,2H3.
What are the key properties of [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate?
[1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate has a molecular weight of 275.30 g/mol, XLogP of -0.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-formyloxy-3-prop-2-enoxypropyl)-methylamino]-3-hydroxypropan-2-yl] formate is sourced from PubChem (CID 118348389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).