tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate

C9H17NO2 — CID 158444021

IUPACtert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate
SMILES[2H]C([2H])([2H])C(=NCC(=O)OC(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C9H17NO2/c1-7(2)10-6-8(11)12-9(3,4)5/h6H2,1-5H3/i1D3,2D3
InChIKeyLNFFTVLYIHMFRN-WFGJKAKNSA-N
MW177.28 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate

tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate (PubChem CID 158444021) has the molecular formula C9H17NO2 and a molecular weight of 177.28 g/mol. Its IUPAC name is tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate
PubChem CID158444021
Molecular FormulaC9H17NO2
Molecular Weight177.28 g/mol
Exact Mass177.16
IUPAC Nametert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate
SMILES[2H]C([2H])([2H])C(=NCC(=O)OC(C)(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C9H17NO2/c1-7(2)10-6-8(11)12-9(3,4)5/h6H2,1-5H3/i1D3,2D3
InChIKeyLNFFTVLYIHMFRN-WFGJKAKNSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

eth-(E)-ylideneamino-acetic acid tert-butyl ester
CID 58046950
Tert-butyl 2-(propan-2-ylideneamino)acetate
CID 23137660
Tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate
CID 54402241
Tert-butyl 2-(cyclopentylideneamino)acetate
CID 58215852
tert-Butyl 2-[(pentan-3-ylidene)amino]acetate
CID 59249456
[2-Methyl-prop-(e)-ylideneamino]-acetic acid tert-butyl ester
CID 59249628
(3-Methoxy-2,3-dimethylbutan-2-yl) 2-(propan-2-ylideneamino)acetate
CID 59969206
Tert-butyl 2-(ethylideneamino)propanoate
CID 85721920
2-[1-[(2-Methylpropan-2-yl)oxy]ethylideneamino]acetic acid
CID 90767344
Methyl 2-[1-[(2-methylpropan-2-yl)oxy]ethylideneamino]propanoate
CID 123186191
Methyl 2-[1-[(2-methylpropan-2-yl)oxy]ethylideneamino]acetate
CID 123711525
[2-Methyl-1-(pentan-3-ylideneamino)propan-2-yl] acetate
CID 152456713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate?
The IUPAC name of tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate (CID 158444021) is tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate.
What is the SMILES notation for tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate?
The canonical SMILES for tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate is [2H]C([2H])([2H])C(=NCC(=O)OC(C)(C)C)C([2H])([2H])[2H].
What is the InChIKey of tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate?
The InChIKey is LNFFTVLYIHMFRN-WFGJKAKNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)10-6-8(11)12-9(3,4)5/h6H2,1-5H3/i1D3,2D3.
What are the key properties of tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate?
tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate has a molecular weight of 177.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate is sourced from PubChem (CID 158444021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).