tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H30BrNO4 — CID 10738534

IUPACtert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30BrNO4/c1-15(2,3)21-13(19)18(12-10-8-7-9-11-17)14(20)22-16(4,5)6/h7-12H2,1-6H3
InChIKeyUZKNABCIXKPQIV-UHFFFAOYSA-N
MW380.32 g/mol
LogP5.11
Rot. Bonds6

About tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10738534) has the molecular formula C16H30BrNO4 and a molecular weight of 380.32 g/mol. Its IUPAC name is tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID10738534
Molecular FormulaC16H30BrNO4
Molecular Weight380.32 g/mol
Exact Mass379.14
IUPAC Nametert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30BrNO4/c1-15(2,3)21-13(19)18(12-10-8-7-9-11-17)14(20)22-16(4,5)6/h7-12H2,1-6H3
InChIKeyUZKNABCIXKPQIV-UHFFFAOYSA-N
XLogP5.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328405
5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl tert-butyl carbonate
CID 23729656
tert-butyl N-[3-(2-hydroxyethoxy)propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121383579
tert-butyl N-(6-aminohexyl)-N-(2-methylprop-2-enoyl)carbamate
CID 102248472
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175728931
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171589315
3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid
CID 174166406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10738534) is tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UZKNABCIXKPQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrNO4/c1-15(2,3)21-13(19)18(12-10-8-7-9-11-17)14(20)22-16(4,5)6/h7-12H2,1-6H3.
What are the key properties of tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 380.32 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10738534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).