(tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate

C8H15NO4 — CID 58226187

IUPAC(tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate
SMILES[3H]OC(=O)NCOC(=O)C(C)(C)CC
InChIInChI=1S/C8H15NO4/c1-4-8(2,3)6(10)13-5-9-7(11)12/h9H,4-5H2,1-3H3,(H,11,12)/i/hT
InChIKeyNXTXUXODFHEWBH-MNYXATJNSA-N
MW191.22 g/mol
LogP1.19
Rot. Bonds4

About (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate

(tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate (PubChem CID 58226187) has the molecular formula C8H15NO4 and a molecular weight of 191.22 g/mol. Its IUPAC name is (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate
PubChem CID58226187
Molecular FormulaC8H15NO4
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name(tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate
SMILES[3H]OC(=O)NCOC(=O)C(C)(C)CC
InChIInChI=1S/C8H15NO4/c1-4-8(2,3)6(10)13-5-9-7(11)12/h9H,4-5H2,1-3H3,(H,11,12)/i/hT
InChIKeyNXTXUXODFHEWBH-MNYXATJNSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate?
The IUPAC name of (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate (CID 58226187) is (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate is [3H]OC(=O)NCOC(=O)C(C)(C)CC.
What is the InChIKey of (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate?
The InChIKey is NXTXUXODFHEWBH-MNYXATJNSA-N. The full InChI is InChI=1S/C8H15NO4/c1-4-8(2,3)6(10)13-5-9-7(11)12/h9H,4-5H2,1-3H3,(H,11,12)/i/hT.
What are the key properties of (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate?
(tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate has a molecular weight of 191.22 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (tritiooxycarbonylamino)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58226187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).