tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate

C17H22N4O4 — CID 126705572

IUPACtert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(N)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-15(23)9-21-13-5-4-11(8-12(13)19-16(21)18)20-6-7-24-10-14(20)22/h4-5,8H,6-7,9-10H2,1-3H3,(H2,18,19)
InChIKeyVPGOXQHCJGRZSS-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.32
Rot. Bonds3

About tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate

tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate (PubChem CID 126705572) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate
PubChem CID126705572
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(N)nc2cc(N3CCOCC3=O)ccc21
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-15(23)9-21-13-5-4-11(8-12(13)19-16(21)18)20-6-7-24-10-14(20)22/h4-5,8H,6-7,9-10H2,1-3H3,(H2,18,19)
InChIKeyVPGOXQHCJGRZSS-UHFFFAOYSA-N
XLogP1.32
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate (CID 126705572) is tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(N)nc2cc(N3CCOCC3=O)ccc21.
What is the InChIKey of tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate?
The InChIKey is VPGOXQHCJGRZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-15(23)9-21-13-5-4-11(8-12(13)19-16(21)18)20-6-7-24-10-14(20)22/h4-5,8H,6-7,9-10H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate?
tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate has a molecular weight of 346.39 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 126705572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).