tert-butyl N-(7-bromoheptyl)carbamate

C12H24BrNO2 — CID 10108474

IUPACtert-butyl N-(7-bromoheptyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCBr
InChIInChI=1S/C12H24BrNO2/c1-12(2,3)16-11(15)14-10-8-6-4-5-7-9-13/h4-10H2,1-3H3,(H,14,15)
InChIKeyVKBIPAHIGAUNSX-UHFFFAOYSA-N
MW294.23 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl N-(7-bromoheptyl)carbamate

tert-butyl N-(7-bromoheptyl)carbamate (PubChem CID 10108474) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is tert-butyl N-(7-bromoheptyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-bromoheptyl)carbamate
PubChem CID10108474
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Nametert-butyl N-(7-bromoheptyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCBr
InChIInChI=1S/C12H24BrNO2/c1-12(2,3)16-11(15)14-10-8-6-4-5-7-9-13/h4-10H2,1-3H3,(H,14,15)
InChIKeyVKBIPAHIGAUNSX-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-bromoheptyl)carbamate?
The IUPAC name of tert-butyl N-(7-bromoheptyl)carbamate (CID 10108474) is tert-butyl N-(7-bromoheptyl)carbamate.
What is the SMILES notation for tert-butyl N-(7-bromoheptyl)carbamate?
The canonical SMILES for tert-butyl N-(7-bromoheptyl)carbamate is CC(C)(C)OC(=O)NCCCCCCCBr.
What is the InChIKey of tert-butyl N-(7-bromoheptyl)carbamate?
The InChIKey is VKBIPAHIGAUNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2/c1-12(2,3)16-11(15)14-10-8-6-4-5-7-9-13/h4-10H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(7-bromoheptyl)carbamate?
tert-butyl N-(7-bromoheptyl)carbamate has a molecular weight of 294.23 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-bromoheptyl)carbamate is sourced from PubChem (CID 10108474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).