tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

C14H27BrN2O4 — CID 171479568

IUPACtert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27BrN2O4/c1-13(2,3)20-11(18)16-10(8-7-9-15)17-12(19)21-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyDMWBFQKPFDDYBZ-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate

tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (PubChem CID 171479568) has the molecular formula C14H27BrN2O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
PubChem CID171479568
Molecular FormulaC14H27BrN2O4
Molecular Weight367.28 g/mol
Exact Mass366.12
IUPAC Nametert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27BrN2O4/c1-13(2,3)20-11(18)16-10(8-7-9-15)17-12(19)21-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyDMWBFQKPFDDYBZ-UHFFFAOYSA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013903
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl N-(1-amino-4-bromo-1,3-dioxobutan-2-yl)carbamate
CID 88696472
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate (CID 171479568) is tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is CC(C)(C)OC(=O)NC(CCCBr)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
The InChIKey is DMWBFQKPFDDYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN2O4/c1-13(2,3)20-11(18)16-10(8-7-9-15)17-12(19)21-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate?
tert-butyl N-[4-bromo-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate has a molecular weight of 367.28 g/mol, XLogP of 3.54, 5 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-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 171479568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).