tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate

C9H18BrNO2 — CID 59641998

IUPACtert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate
SMILESC[C@@H](CCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18BrNO2/c1-7(5-6-10)11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)/t7-/m0/s1
InChIKeyBLROSIRAEKEFNI-ZETCQYMHSA-N
MW252.15 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate (PubChem CID 59641998) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate
PubChem CID59641998
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Nametert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate
SMILESC[C@@H](CCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18BrNO2/c1-7(5-6-10)11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)/t7-/m0/s1
InChIKeyBLROSIRAEKEFNI-ZETCQYMHSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl N-(2-bromoethyl)carbamate
CID 4103526
tert-butyl N-(3-bromopropyl)carbamate
CID 4460490
tert-butyl N-(4-bromobutyl)carbamate
CID 10868765
tert-butyl N-(7-bromoheptyl)carbamate
CID 10108474
tert-Butyl (6-bromohexyl)carbamate
CID 16211353
tert-butyl N-(5-bromopentyl)carbamate
CID 4455360
Tert-butyl isopropylcarbamate
CID 5093479
tert-butyl N-(3-bromo-2-fluoro-2-methylpropyl)carbamate
CID 165456444
Tert-butyl (2-bromopropyl)carbamate
CID 14458310
tert-butyl N-[(2S)-4-bromo-3-oxobutan-2-yl]carbamate
CID 15284066
t-Butyl (1-bromopropan-2-yl)carbamate
CID 22274345
tert-butyl N-((2R)-4-bromobutan-2-yl)carbamate
CID 60087922

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate (CID 59641998) is tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate is C[C@@H](CCBr)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate?
The InChIKey is BLROSIRAEKEFNI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-7(5-6-10)11-8(12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate has a molecular weight of 252.15 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate is sourced from PubChem (CID 59641998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).