tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate

C8H17BrN2O2 — CID 163506370

IUPACtert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate
SMILESCNC(C)(Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H17BrN2O2/c1-7(2,3)13-6(12)11-8(4,9)10-5/h10H,1-5H3,(H,11,12)
InChIKeyCYWVXFIZHPWMDN-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.80
Rot. Bonds2

About tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate

tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate (PubChem CID 163506370) has the molecular formula C8H17BrN2O2 and a molecular weight of 253.14 g/mol. Its IUPAC name is tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate
PubChem CID163506370
Molecular FormulaC8H17BrN2O2
Molecular Weight253.14 g/mol
Exact Mass252.05
IUPAC Nametert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate
SMILESCNC(C)(Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H17BrN2O2/c1-7(2,3)13-6(12)11-8(4,9)10-5/h10H,1-5H3,(H,11,12)
InChIKeyCYWVXFIZHPWMDN-UHFFFAOYSA-N
XLogP1.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(bromoamino)carbamate
CID 91402746
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl N-bromocarbamate
CID 19029934
tert-butyl N-[2,4-dimethyl-3-(methylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 118190950
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7004985
(2S)-3-iodo-2-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175199405
tert-butyl N-(1-bromo-2,3-dimethylbutan-2-yl)carbamate
CID 130802428
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 22282534
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate (CID 163506370) is tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate is CNC(C)(Br)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate?
The InChIKey is CYWVXFIZHPWMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrN2O2/c1-7(2,3)13-6(12)11-8(4,9)10-5/h10H,1-5H3,(H,11,12).
What are the key properties of tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate?
tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate has a molecular weight of 253.14 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-bromo-1-(methylamino)ethyl]carbamate is sourced from PubChem (CID 163506370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).