tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate

C15H18N2O3 — CID 47451721

IUPACtert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
SMILESC#Cc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H18N2O3/c1-5-11-7-6-8-12(9-11)17-13(18)10-16-14(19)20-15(2,3)4/h1,6-9H,10H2,2-4H3,(H,16,19)(H,17,18)
InChIKeyXGQOEJOLYIGOTN-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate

tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate (PubChem CID 47451721) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
PubChem CID47451721
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nametert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
SMILESC#Cc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H18N2O3/c1-5-11-7-6-8-12(9-11)17-13(18)10-16-14(19)20-15(2,3)4/h1,6-9H,10H2,2-4H3,(H,16,19)(H,17,18)
InChIKeyXGQOEJOLYIGOTN-UHFFFAOYSA-N
XLogP2.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 51090668
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917267
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917245
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate (CID 47451721) is tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate is C#Cc1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate?
The InChIKey is XGQOEJOLYIGOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-5-11-7-6-8-12(9-11)17-13(18)10-16-14(19)20-15(2,3)4/h1,6-9H,10H2,2-4H3,(H,16,19)(H,17,18).
What are the key properties of tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate has a molecular weight of 274.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 47451721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).