tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate

C12H18BrNO2 — CID 102176875

IUPACtert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C/C=C/CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18BrNO2/c1-5-9-14(10-7-6-8-13)11(15)16-12(2,3)4/h1,6-7H,8-10H2,2-4H3/b7-6+
InChIKeyLKRGHBOURGLCRI-VOTSOKGWSA-N
MW288.19 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate

tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate (PubChem CID 102176875) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate
PubChem CID102176875
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Nametert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C/C=C/CBr)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18BrNO2/c1-5-9-14(10-7-6-8-13)11(15)16-12(2,3)4/h1,6-7H,8-10H2,2-4H3/b7-6+
InChIKeyLKRGHBOURGLCRI-VOTSOKGWSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
CID 158412865
tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate
CID 165468013
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
2-[3-chloroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 165350727
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 123734179
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
tert-butyl N-[(5-formyl-2-methoxyphenyl)methyl]-N-prop-2-ynylcarbamate
CID 135290105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate (CID 102176875) is tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate is C#CCN(C/C=C/CBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate?
The InChIKey is LKRGHBOURGLCRI-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-5-9-14(10-7-6-8-13)11(15)16-12(2,3)4/h1,6-7H,8-10H2,2-4H3/b7-6+.
What are the key properties of tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate?
tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate has a molecular weight of 288.19 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 102176875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).