tert-butyl 2-(but-3-yn-2-ylamino)acetate

C10H17NO2 — CID 114416604

IUPACtert-butyl 2-(but-3-yn-2-ylamino)acetate
SMILESC#CC(C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO2/c1-6-8(2)11-7-9(12)13-10(3,4)5/h1,8,11H,7H2,2-5H3
InChIKeyRKQRPJCOWYAWCP-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds3

About tert-butyl 2-(but-3-yn-2-ylamino)acetate

tert-butyl 2-(but-3-yn-2-ylamino)acetate (PubChem CID 114416604) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl 2-(but-3-yn-2-ylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(but-3-yn-2-ylamino)acetate
PubChem CID114416604
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl 2-(but-3-yn-2-ylamino)acetate
SMILESC#CC(C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO2/c1-6-8(2)11-7-9(12)13-10(3,4)5/h1,8,11H,7H2,2-5H3
InChIKeyRKQRPJCOWYAWCP-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-but-3-yn-2-yl]amino]acetic acid
CID 135221499
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
butyl 2-(but-3-yn-2-ylamino)acetate
CID 114416491
tert-butyl N-tert-butyl-N-[2-(but-3-yn-2-ylamino)ethyl]carbamate
CID 107446234
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 61498958
tert-butyl 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetate
CID 54958485
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
tert-butyl 2-(heptan-2-ylamino)acetate
CID 60680829
tert-butyl 2-[[(1R)-1-cyclohexylethyl]amino]acetate
CID 81386235
tert-butyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81384159
tert-butyl 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetate
CID 81378736
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(but-3-yn-2-ylamino)acetate?
The IUPAC name of tert-butyl 2-(but-3-yn-2-ylamino)acetate (CID 114416604) is tert-butyl 2-(but-3-yn-2-ylamino)acetate.
What is the SMILES notation for tert-butyl 2-(but-3-yn-2-ylamino)acetate?
The canonical SMILES for tert-butyl 2-(but-3-yn-2-ylamino)acetate is C#CC(C)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(but-3-yn-2-ylamino)acetate?
The InChIKey is RKQRPJCOWYAWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-8(2)11-7-9(12)13-10(3,4)5/h1,8,11H,7H2,2-5H3.
What are the key properties of tert-butyl 2-(but-3-yn-2-ylamino)acetate?
tert-butyl 2-(but-3-yn-2-ylamino)acetate has a molecular weight of 183.25 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(but-3-yn-2-ylamino)acetate is sourced from PubChem (CID 114416604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).