[3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate

C11H19NO6 — CID 58226223

IUPAC[3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate
SMILES[3H]OC(=O)NCOC(=O)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H19NO6/c1-4-11(2,3)9(14)17-6-5-8(13)18-7-12-10(15)16/h12H,4-7H2,1-3H3,(H,15,16)/i/hT
InChIKeyDTJZUDOJAFXSOR-MNYXATJNSA-N
MW263.28 g/mol
LogP1.12
Rot. Bonds7

About [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate

[3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate (PubChem CID 58226223) has the molecular formula C11H19NO6 and a molecular weight of 263.28 g/mol. Its IUPAC name is [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate
PubChem CID58226223
Molecular FormulaC11H19NO6
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name[3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate
SMILES[3H]OC(=O)NCOC(=O)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C11H19NO6/c1-4-11(2,3)9(14)17-6-5-8(13)18-7-12-10(15)16/h12H,4-7H2,1-3H3,(H,15,16)/i/hT
InChIKeyDTJZUDOJAFXSOR-MNYXATJNSA-N
XLogP1.12
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.12
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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Related Compounds

(Methoxycarbonylamino)methyl 2,2-dimethylbutanoate
CID 18723727
3-[2-(2,2-Dimethylbutanoyloxy)ethylcarbamoyloxy]propanoic acid
CID 57583552
2-Methyl-3-(methylcarbamoyloxy)-2-(methylcarbamoyloxymethyl)propanoic acid
CID 57915011
2,2-Bis(methylcarbamoyloxymethyl)butyl propanoate
CID 58165691
[3-Oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate
CID 58226083
[2-Oxo-2-[(tritiooxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate
CID 58226144
[3-Oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
CID 58226179
(Tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate
CID 58226187
2,2-Bis(methylcarbamoyloxymethyl)butanoic acid
CID 89946548
[2-(Hydroxymethyl)-2-(methylcarbamoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 121259603
[2-(Acetyloxymethyl)-2-(hydroxymethyl)butyl] acetate;(ethoxycarbonylamino)methyl acetate
CID 159424480
Ethyl 2-(hydroxymethyl)-2-methyl-3-(methylcarbamoyloxy)propanoate
CID 164079092

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate (CID 58226223) is [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate is [3H]OC(=O)NCOC(=O)CCOC(=O)C(C)(C)CC.
What is the InChIKey of [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate?
The InChIKey is DTJZUDOJAFXSOR-MNYXATJNSA-N. The full InChI is InChI=1S/C11H19NO6/c1-4-11(2,3)9(14)17-6-5-8(13)18-7-12-10(15)16/h12H,4-7H2,1-3H3,(H,15,16)/i/hT.
What are the key properties of [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate?
[3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate has a molecular weight of 263.28 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58226223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).