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

C12H21NO6 — CID 58226179

IUPAC[3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
SMILES[3H]OC(=O)NCCOC(=O)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H21NO6/c1-4-12(2,3)10(15)19-7-5-9(14)18-8-6-13-11(16)17/h13H,4-8H2,1-3H3,(H,16,17)/i/hT
InChIKeyNFUOJTLRJPXNMD-MNYXATJNSA-N
MW277.31 g/mol
LogP1.17
Rot. Bonds8

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

[3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate (PubChem CID 58226179) has the molecular formula C12H21NO6 and a molecular weight of 277.31 g/mol. Its IUPAC name is [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
PubChem CID58226179
Molecular FormulaC12H21NO6
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name[3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
SMILES[3H]OC(=O)NCCOC(=O)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H21NO6/c1-4-12(2,3)10(15)19-7-5-9(14)18-8-6-13-11(16)17/h13H,4-8H2,1-3H3,(H,16,17)/i/hT
InChIKeyNFUOJTLRJPXNMD-MNYXATJNSA-N
XLogP1.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
[2-oxo-2-[(tritiooxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate
CID 58226144
CID 59853365
CID 59853365
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate
CID 58226155
2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
CID 21020860
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
3-cyclohexylpropyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 58422363
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate (CID 58226179) is [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate is [3H]OC(=O)NCCOC(=O)CCOC(=O)C(C)(C)CC.
What is the InChIKey of [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate?
The InChIKey is NFUOJTLRJPXNMD-MNYXATJNSA-N. The full InChI is InChI=1S/C12H21NO6/c1-4-12(2,3)10(15)19-7-5-9(14)18-8-6-13-11(16)17/h13H,4-8H2,1-3H3,(H,16,17)/i/hT.
What are the key properties of [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate?
[3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate has a molecular weight of 277.31 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58226179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).