methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C8H14N2O3 — CID 105442031

IUPACmethyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(CCCN)=N1
InChIInChI=1S/C8H14N2O3/c1-12-8(11)6-5-13-7(10-6)3-2-4-9/h6H,2-5,9H2,1H3
InChIKeyZPHAWYKETYYRMZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.30
Rot. Bonds4

About methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 105442031) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID105442031
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namemethyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(CCCN)=N1
InChIInChI=1S/C8H14N2O3/c1-12-8(11)6-5-13-7(10-6)3-2-4-9/h6H,2-5,9H2,1H3
InChIKeyZPHAWYKETYYRMZ-UHFFFAOYSA-N
XLogP-0.30
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 105442031) is methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(CCCN)=N1.
What is the InChIKey of methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is ZPHAWYKETYYRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-12-8(11)6-5-13-7(10-6)3-2-4-9/h6H,2-5,9H2,1H3.
What are the key properties of methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminopropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 105442031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).