tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate

C13H19NO3 — CID 177412109

IUPACtert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate
SMILESC=C(C)C(=O)N(CC#CC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-7-8-9-14(11(15)10(2)3)12(16)17-13(4,5)6/h2,9H2,1,3-6H3
InChIKeyNOKIQZVLBSVMKL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.35
Rot. Bonds2

About tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate

tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate (PubChem CID 177412109) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate
PubChem CID177412109
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate
SMILESC=C(C)C(=O)N(CC#CC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO3/c1-7-8-9-14(11(15)10(2)3)12(16)17-13(4,5)6/h2,9H2,1,3-6H3
InChIKeyNOKIQZVLBSVMKL-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-amino-N-but-2-ynylcarbamate
CID 91623321
tert-butyl N-(6-aminohexyl)-N-(2-methylprop-2-enoyl)carbamate
CID 102248472
tert-butyl N-but-2-ynyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 134939991
tert-butyl N-methyl-N-prop-1-ynylcarbamate
CID 141180381
tert-butyl N-(2-bromoprop-2-enyl)-N-ethylcarbamate
CID 88586315
tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate
CID 58319764
tert-butyl N-ethyl-N-[1-(2-methylprop-2-enylideneamino)ethenyl]carbamate
CID 123584320
tert-butyl N-methyl-N-[3-(methylideneamino)prop-2-ynyl]carbamate
CID 130472353
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
tert-butyl N-but-2-ynyl-N-(2,2-dimethylcyclohexyl)carbamate
CID 129187838
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate
CID 167204314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate?
The IUPAC name of tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate (CID 177412109) is tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate.
What is the SMILES notation for tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate?
The canonical SMILES for tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate is C=C(C)C(=O)N(CC#CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate?
The InChIKey is NOKIQZVLBSVMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-7-8-9-14(11(15)10(2)3)12(16)17-13(4,5)6/h2,9H2,1,3-6H3.
What are the key properties of tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate?
tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate has a molecular weight of 237.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-2-ynyl-N-(2-methylprop-2-enoyl)carbamate is sourced from PubChem (CID 177412109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).