[2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate

C11H16N2O5 — CID 141080022

IUPAC[2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate
SMILESCOc1ccnc(C(C)C(O)OC(N)=O)c1OC
InChIInChI=1S/C11H16N2O5/c1-6(10(14)18-11(12)15)8-9(17-3)7(16-2)4-5-13-8/h4-6,10,14H,1-3H3,(H2,12,15)
InChIKeyWYDLBYMSSNRQLT-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.62
Rot. Bonds5

About [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate

[2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate (PubChem CID 141080022) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate.

Molecular Properties

Compound Name[2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate
PubChem CID141080022
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name[2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate
SMILESCOc1ccnc(C(C)C(O)OC(N)=O)c1OC
InChIInChI=1S/C11H16N2O5/c1-6(10(14)18-11(12)15)8-9(17-3)7(16-2)4-5-13-8/h4-6,10,14H,1-3H3,(H2,12,15)
InChIKeyWYDLBYMSSNRQLT-UHFFFAOYSA-N
XLogP0.62
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate?
The IUPAC name of [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate (CID 141080022) is [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate.
What is the SMILES notation for [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate?
The canonical SMILES for [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate is COc1ccnc(C(C)C(O)OC(N)=O)c1OC.
What is the InChIKey of [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate?
The InChIKey is WYDLBYMSSNRQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-6(10(14)18-11(12)15)8-9(17-3)7(16-2)4-5-13-8/h4-6,10,14H,1-3H3,(H2,12,15).
What are the key properties of [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate?
[2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate has a molecular weight of 256.26 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate is sourced from PubChem (CID 141080022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).