methyl N-(2-bromoethyl)-N-tert-butylcarbamate

C8H16BrNO2 — CID 57482630

IUPACmethyl N-(2-bromoethyl)-N-tert-butylcarbamate
SMILESCOC(=O)N(CCBr)C(C)(C)C
InChIInChI=1S/C8H16BrNO2/c1-8(2,3)10(6-5-9)7(11)12-4/h5-6H2,1-4H3
InChIKeyVNTTXWMVZHOJHZ-UHFFFAOYSA-N
MW238.12 g/mol
LogP2.25
Rot. Bonds2

About methyl N-(2-bromoethyl)-N-tert-butylcarbamate

methyl N-(2-bromoethyl)-N-tert-butylcarbamate (PubChem CID 57482630) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is methyl N-(2-bromoethyl)-N-tert-butylcarbamate.

Molecular Properties

Compound Namemethyl N-(2-bromoethyl)-N-tert-butylcarbamate
PubChem CID57482630
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Namemethyl N-(2-bromoethyl)-N-tert-butylcarbamate
SMILESCOC(=O)N(CCBr)C(C)(C)C
InChIInChI=1S/C8H16BrNO2/c1-8(2,3)10(6-5-9)7(11)12-4/h5-6H2,1-4H3
InChIKeyVNTTXWMVZHOJHZ-UHFFFAOYSA-N
XLogP2.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 142741327
methyl N-tert-butyl-N-(3-oxopropyl)carbamate
CID 175088328
methyl N,N-ditert-butylcarbamate
CID 12567954
methyl N-[4-[acetyl(ethyl)amino]-4-oxobutyl]-N-tert-butylcarbamate
CID 178179531
methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
methyl N-(azetidin-3-ylmethyl)-N-tert-butylcarbamate
CID 145349487
tert-butyl N-tert-butyl-N-[2-(methoxyamino)ethyl]carbamate
CID 107445980
methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate
CID 142694488
tert-butyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 107444428
tert-butyl N-tert-butyl-N-[2-(2-methoxyethylamino)ethyl]carbamate
CID 107444446
tert-butyl N-tert-butyl-N-[2-(2-methoxyethoxyamino)ethyl]carbamate
CID 107445990
tert-butyl N-tert-butyl-N-[2-(3-ethylpentan-3-ylamino)ethyl]carbamate
CID 107445746

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-bromoethyl)-N-tert-butylcarbamate?
The IUPAC name of methyl N-(2-bromoethyl)-N-tert-butylcarbamate (CID 57482630) is methyl N-(2-bromoethyl)-N-tert-butylcarbamate.
What is the SMILES notation for methyl N-(2-bromoethyl)-N-tert-butylcarbamate?
The canonical SMILES for methyl N-(2-bromoethyl)-N-tert-butylcarbamate is COC(=O)N(CCBr)C(C)(C)C.
What is the InChIKey of methyl N-(2-bromoethyl)-N-tert-butylcarbamate?
The InChIKey is VNTTXWMVZHOJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-8(2,3)10(6-5-9)7(11)12-4/h5-6H2,1-4H3.
What are the key properties of methyl N-(2-bromoethyl)-N-tert-butylcarbamate?
methyl N-(2-bromoethyl)-N-tert-butylcarbamate has a molecular weight of 238.12 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-bromoethyl)-N-tert-butylcarbamate is sourced from PubChem (CID 57482630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).