ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C13H20N2O4 — CID 19369271

IUPACethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(CC2CCCCNC2=O)C1
InChIInChI=1S/C13H20N2O4/c1-2-18-13(17)11-8-10(19-15-11)7-9-5-3-4-6-14-12(9)16/h9-10H,2-8H2,1H3,(H,14,16)
InChIKeyIRHMZKIWTOYXQI-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.00
Rot. Bonds4

About ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 19369271) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID19369271
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(CC2CCCCNC2=O)C1
InChIInChI=1S/C13H20N2O4/c1-2-18-13(17)11-8-10(19-15-11)7-9-5-3-4-6-14-12(9)16/h9-10H,2-8H2,1H3,(H,14,16)
InChIKeyIRHMZKIWTOYXQI-UHFFFAOYSA-N
XLogP1.00
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-[(7-oxoazepan-2-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 18800681
7-[(3-Methyl-4,5-dihydro-1,2-oxazol-4-yl)methyl]azepan-2-one
CID 54132547
Ethyl 5-(azepan-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 140405441

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 19369271) is ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(CC2CCCCNC2=O)C1.
What is the InChIKey of ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is IRHMZKIWTOYXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-18-13(17)11-8-10(19-15-11)7-9-5-3-4-6-14-12(9)16/h9-10H,2-8H2,1H3,(H,14,16).
What are the key properties of ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 19369271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).