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

C9H16BrNO2 — CID 15177055

IUPACtert-butyl N-[(E)-4-bromobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CBr
InChIInChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+
InChIKeyKFAINQNRKIOOKW-SNAWJCMRSA-N
MW250.14 g/mol
LogP2.46
Rot. Bonds3

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

tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate (PubChem CID 15177055) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-bromobut-2-enyl]carbamate
PubChem CID15177055
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Nametert-butyl N-[(E)-4-bromobut-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CBr
InChIInChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+
InChIKeyKFAINQNRKIOOKW-SNAWJCMRSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 4067274
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CID 14934033
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CID 18947920
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CID 146427601
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CID 131243568
CID 131243568
CID 59533926
CID 59533926
CID 86615750
CID 86615750
CID 102315760
CID 102315760
CID 23394355
CID 23394355
CID 23394356
CID 23394356
CID 60037099
CID 60037099
CID 60037116
CID 60037116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate (CID 15177055) is tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CBr.
What is the InChIKey of tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate?
The InChIKey is KFAINQNRKIOOKW-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5H,6-7H2,1-3H3,(H,11,12)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate?
tert-butyl N-[(E)-4-bromobut-2-enyl]carbamate has a molecular weight of 250.14 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 15177055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).