tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate

C15H29BrN2O4 — CID 15186009

IUPACtert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCBr)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29BrN2O4/c1-14(2,3)21-12(19)17-9-11(7-8-16)10-18-13(20)22-15(4,5)6/h11H,7-10H2,1-6H3,(H,17,19)(H,18,20)
InChIKeyUIAQCOFDTVNUBK-UHFFFAOYSA-N
MW381.31 g/mol
LogP3.44
Rot. Bonds6

About tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate

tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate (PubChem CID 15186009) has the molecular formula C15H29BrN2O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
PubChem CID15186009
Molecular FormulaC15H29BrN2O4
Molecular Weight381.31 g/mol
Exact Mass380.13
IUPAC Nametert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CCBr)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29BrN2O4/c1-14(2,3)21-12(19)17-9-11(7-8-16)10-18-13(20)22-15(4,5)6/h11H,7-10H2,1-6H3,(H,17,19)(H,18,20)
InChIKeyUIAQCOFDTVNUBK-UHFFFAOYSA-N
XLogP3.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
CID 86601426
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 139358946
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 81066904
1-bromo-3-methylbutane;tert-butyl N-(2-hydroxyethyl)carbamate;3-methylbutan-1-ol
CID 166148501
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate
CID 106508903

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate (CID 15186009) is tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate is CC(C)(C)OC(=O)NCC(CCBr)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate?
The InChIKey is UIAQCOFDTVNUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrN2O4/c1-14(2,3)21-12(19)17-9-11(7-8-16)10-18-13(20)22-15(4,5)6/h11H,7-10H2,1-6H3,(H,17,19)(H,18,20).
What are the key properties of tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate?
tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate has a molecular weight of 381.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate is sourced from PubChem (CID 15186009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).