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

C11H18N2O3 — CID 56765722

IUPACtert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
SMILESC#CCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-5-6-7-12-9(14)8-13-10(15)16-11(2,3)4/h1H,6-8H2,2-4H3,(H,12,14)(H,13,15)
InChIKeyOWGOMHIYXZYLOZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.65
Rot. Bonds4

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

tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate (PubChem CID 56765722) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
PubChem CID56765722
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
SMILESC#CCCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-5-6-7-12-9(14)8-13-10(15)16-11(2,3)4/h1H,6-8H2,2-4H3,(H,12,14)(H,13,15)
InChIKeyOWGOMHIYXZYLOZ-UHFFFAOYSA-N
XLogP0.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 46702962
tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
CID 47451849
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
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tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
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tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[2-[2-(3-chloropropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108570337
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329
tert-butyl N-[2-[2-(2-but-3-ynoxyethoxy)ethoxy]ethyl]carbamate
CID 146336566
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537162

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate (CID 56765722) is tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate is C#CCCNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate?
The InChIKey is OWGOMHIYXZYLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-6-7-12-9(14)8-13-10(15)16-11(2,3)4/h1H,6-8H2,2-4H3,(H,12,14)(H,13,15).
What are the key properties of tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate has a molecular weight of 226.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 56765722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).