tert-butyl N-(3-bromobut-3-en-2-yl)carbamate

C9H16BrNO2 — CID 166659302

IUPACtert-butyl N-(3-bromobut-3-en-2-yl)carbamate
SMILESC=C(Br)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H16BrNO2/c1-6(10)7(2)11-8(12)13-9(3,4)5/h7H,1H2,2-5H3,(H,11,12)
InChIKeyJKSKWJOAZDQITH-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl N-(3-bromobut-3-en-2-yl)carbamate

tert-butyl N-(3-bromobut-3-en-2-yl)carbamate (PubChem CID 166659302) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is tert-butyl N-(3-bromobut-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromobut-3-en-2-yl)carbamate
PubChem CID166659302
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Nametert-butyl N-(3-bromobut-3-en-2-yl)carbamate
SMILESC=C(Br)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H16BrNO2/c1-6(10)7(2)11-8(12)13-9(3,4)5/h7H,1H2,2-5H3,(H,11,12)
InChIKeyJKSKWJOAZDQITH-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131218171
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 162514710
tert-butyl N-[(2R)-3-(1-aminoethenylsulfanyl)but-3-en-2-yl]carbamate
CID 134600236
tert-butyl N-(4-methoxy-3-oxopentan-2-yl)carbamate
CID 164707019
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromobut-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-bromobut-3-en-2-yl)carbamate (CID 166659302) is tert-butyl N-(3-bromobut-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromobut-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromobut-3-en-2-yl)carbamate is C=C(Br)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-bromobut-3-en-2-yl)carbamate?
The InChIKey is JKSKWJOAZDQITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-6(10)7(2)11-8(12)13-9(3,4)5/h7H,1H2,2-5H3,(H,11,12).
What are the key properties of tert-butyl N-(3-bromobut-3-en-2-yl)carbamate?
tert-butyl N-(3-bromobut-3-en-2-yl)carbamate has a molecular weight of 250.14 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromobut-3-en-2-yl)carbamate is sourced from PubChem (CID 166659302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).