tert-butyl N-(12-bromododecyl)carbamate

C17H34BrNO2 — CID 4206147

IUPACtert-butyl N-(12-bromododecyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCCBr
InChIInChI=1S/C17H34BrNO2/c1-17(2,3)21-16(20)19-15-13-11-9-7-5-4-6-8-10-12-14-18/h4-15H2,1-3H3,(H,19,20)
InChIKeyNMEYVOTVGMXGKU-UHFFFAOYSA-N
MW364.37 g/mol
LogP5.81
Rot. Bonds12

About tert-butyl N-(12-bromododecyl)carbamate

tert-butyl N-(12-bromododecyl)carbamate (PubChem CID 4206147) has the molecular formula C17H34BrNO2 and a molecular weight of 364.37 g/mol. Its IUPAC name is tert-butyl N-(12-bromododecyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(12-bromododecyl)carbamate
PubChem CID4206147
Molecular FormulaC17H34BrNO2
Molecular Weight364.37 g/mol
Exact Mass363.18
IUPAC Nametert-butyl N-(12-bromododecyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCCBr
InChIInChI=1S/C17H34BrNO2/c1-17(2,3)21-16(20)19-15-13-11-9-7-5-4-6-8-10-12-14-18/h4-15H2,1-3H3,(H,19,20)
InChIKeyNMEYVOTVGMXGKU-UHFFFAOYSA-N
XLogP5.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 55.81
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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Related Compounds

tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
2-bromoacetic acid;tert-butyl N-(6-aminohexyl)carbamate
CID 87525773
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]azanide
CID 54708081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(12-bromododecyl)carbamate?
The IUPAC name of tert-butyl N-(12-bromododecyl)carbamate (CID 4206147) is tert-butyl N-(12-bromododecyl)carbamate.
What is the SMILES notation for tert-butyl N-(12-bromododecyl)carbamate?
The canonical SMILES for tert-butyl N-(12-bromododecyl)carbamate is CC(C)(C)OC(=O)NCCCCCCCCCCCCBr.
What is the InChIKey of tert-butyl N-(12-bromododecyl)carbamate?
The InChIKey is NMEYVOTVGMXGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34BrNO2/c1-17(2,3)21-16(20)19-15-13-11-9-7-5-4-6-8-10-12-14-18/h4-15H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(12-bromododecyl)carbamate?
tert-butyl N-(12-bromododecyl)carbamate has a molecular weight of 364.37 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(12-bromododecyl)carbamate is sourced from PubChem (CID 4206147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).