methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate

C13H14ClN3O6 — CID 23368391

IUPACmethyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate
SMILESCOC(=O)NC(=O)OCC(N)COc1noc2ccc(Cl)cc12
InChIInChI=1S/C13H14ClN3O6/c1-20-12(18)16-13(19)22-6-8(15)5-21-11-9-4-7(14)2-3-10(9)23-17-11/h2-4,8H,5-6,15H2,1H3,(H,16,18,19)
InChIKeyRDFBFTLEFLDAQF-UHFFFAOYSA-N
MW343.72 g/mol
LogP1.68
Rot. Bonds5

About methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate

methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate (PubChem CID 23368391) has the molecular formula C13H14ClN3O6 and a molecular weight of 343.72 g/mol. Its IUPAC name is methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate
PubChem CID23368391
Molecular FormulaC13H14ClN3O6
Molecular Weight343.72 g/mol
Exact Mass343.06
IUPAC Namemethyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate
SMILESCOC(=O)NC(=O)OCC(N)COc1noc2ccc(Cl)cc12
InChIInChI=1S/C13H14ClN3O6/c1-20-12(18)16-13(19)22-6-8(15)5-21-11-9-4-7(14)2-3-10(9)23-17-11/h2-4,8H,5-6,15H2,1H3,(H,16,18,19)
InChIKeyRDFBFTLEFLDAQF-UHFFFAOYSA-N
XLogP1.68
TPSA125.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.72
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate?
The IUPAC name of methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate (CID 23368391) is methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate.
What is the SMILES notation for methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate?
The canonical SMILES for methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate is COC(=O)NC(=O)OCC(N)COc1noc2ccc(Cl)cc12.
What is the InChIKey of methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate?
The InChIKey is RDFBFTLEFLDAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O6/c1-20-12(18)16-13(19)22-6-8(15)5-21-11-9-4-7(14)2-3-10(9)23-17-11/h2-4,8H,5-6,15H2,1H3,(H,16,18,19).
What are the key properties of methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate?
methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate has a molecular weight of 343.72 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-amino-3-[(5-chloro-1,2-benzoxazol-3-yl)oxy]propoxy]carbonylcarbamate is sourced from PubChem (CID 23368391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).