tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate

C12H21BrN4O3 — CID 90162825

IUPACtert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N=[N+]=[N-])C(=O)CBr
InChIInChI=1S/C12H21BrN4O3/c1-12(2,3)20-11(19)15-7-5-4-6-9(16-17-14)10(18)8-13/h9H,4-8H2,1-3H3,(H,15,19)/t9-/m0/s1
InChIKeyBTHMXTKWNBXHCN-VIFPVBQESA-N
MW349.23 g/mol
LogP3.32
Rot. Bonds8

About tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate

tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate (PubChem CID 90162825) has the molecular formula C12H21BrN4O3 and a molecular weight of 349.23 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate
PubChem CID90162825
Molecular FormulaC12H21BrN4O3
Molecular Weight349.23 g/mol
Exact Mass348.08
IUPAC Nametert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N=[N+]=[N-])C(=O)CBr
InChIInChI=1S/C12H21BrN4O3/c1-12(2,3)20-11(19)15-7-5-4-6-9(16-17-14)10(18)8-13/h9H,4-8H2,1-3H3,(H,15,19)/t9-/m0/s1
InChIKeyBTHMXTKWNBXHCN-VIFPVBQESA-N
XLogP3.32
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(5-azido-7-bromo-6-oxoheptyl)carbamic acid
CID 90150505
tert-butyl N-[6-bromo-5-[1-bromo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]oxyhexyl]carbamate
CID 146189294
ethyl 1-[(2S)-2-azido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperidine-4-carboxylate
CID 59621009
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-(2-azidopropyl)carbamate
CID 23122173

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate (CID 90162825) is tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](N=[N+]=[N-])C(=O)CBr.
What is the InChIKey of tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate?
The InChIKey is BTHMXTKWNBXHCN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21BrN4O3/c1-12(2,3)20-11(19)15-7-5-4-6-9(16-17-14)10(18)8-13/h9H,4-8H2,1-3H3,(H,15,19)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate?
tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate has a molecular weight of 349.23 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-azido-7-bromo-6-oxoheptyl]carbamate is sourced from PubChem (CID 90162825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).