tert-butyl N-(1-bromopropan-2-yl)carbamate

C8H16BrNO2 — CID 22274345

IUPACtert-butyl N-(1-bromopropan-2-yl)carbamate
SMILESCC(CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H16BrNO2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKeyOTOODTHBNJYOIV-UHFFFAOYSA-N
MW238.12 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl N-(1-bromopropan-2-yl)carbamate

tert-butyl N-(1-bromopropan-2-yl)carbamate (PubChem CID 22274345) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is tert-butyl N-(1-bromopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-bromopropan-2-yl)carbamate
PubChem CID22274345
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Nametert-butyl N-(1-bromopropan-2-yl)carbamate
SMILESCC(CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H16BrNO2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKeyOTOODTHBNJYOIV-UHFFFAOYSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 52.29
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

CID 4103526
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CID 4460490
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CID 10868765
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CID 16211353
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CID 4455360
CID 4455360
CID 5093479
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CID 165456444
CID 165456444
CID 14458310
CID 14458310
CID 15284066
CID 15284066
CID 59641998
CID 59641998
CID 60087922
CID 60087922
CID 86039219
CID 86039219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-bromopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-bromopropan-2-yl)carbamate (CID 22274345) is tert-butyl N-(1-bromopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-bromopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-bromopropan-2-yl)carbamate is CC(CBr)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-bromopropan-2-yl)carbamate?
The InChIKey is OTOODTHBNJYOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-(1-bromopropan-2-yl)carbamate?
tert-butyl N-(1-bromopropan-2-yl)carbamate has a molecular weight of 238.12 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-bromopropan-2-yl)carbamate is sourced from PubChem (CID 22274345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).