tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate

C14H17BrF2N4O2 — CID 144756194

IUPACtert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CN=[N+]=[N-])c1cc(Br)cc(F)c1F
InChIInChI=1S/C14H17BrF2N4O2/c1-13(2,3)23-12(22)20-14(4,7-19-21-18)9-5-8(15)6-10(16)11(9)17/h5-6H,7H2,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyCNFCFPIPSOHTJO-AWEZNQCLSA-N
MW391.22 g/mol
LogP4.78
Rot. Bonds4

About tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate (PubChem CID 144756194) has the molecular formula C14H17BrF2N4O2 and a molecular weight of 391.22 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate
PubChem CID144756194
Molecular FormulaC14H17BrF2N4O2
Molecular Weight391.22 g/mol
Exact Mass390.05
IUPAC Nametert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](C)(CN=[N+]=[N-])c1cc(Br)cc(F)c1F
InChIInChI=1S/C14H17BrF2N4O2/c1-13(2,3)23-12(22)20-14(4,7-19-21-18)9-5-8(15)6-10(16)11(9)17/h5-6H,7H2,1-4H3,(H,20,22)/t14-/m0/s1
InChIKeyCNFCFPIPSOHTJO-AWEZNQCLSA-N
XLogP4.78
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-azido-2-(5-bromo-2-fluorophenyl)propan-2-ol
CID 123611548
(2S)-2-(azidomethyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 102379954
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
tert-butyl N-[(5-bromo-3-fluoro-2-hydroxyphenyl)methyl]carbamate
CID 167724582
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
CID 159312123
5-bromo-2,3-difluorobenzaldehyde;tert-butyl N-(3,4-difluoro-5-formylphenyl)carbamate;methane
CID 159677446
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate
CID 86715943
tert-butyl N-[(2S)-2-(5-amino-2-fluorophenyl)-4-methylpent-4-en-2-yl]carbamate
CID 130409329
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanoic acid
CID 82967414
2-(2-azidoethylamino)-2-(4-bromo-2-fluorophenyl)propanamide
CID 82967722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate (CID 144756194) is tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@](C)(CN=[N+]=[N-])c1cc(Br)cc(F)c1F.
What is the InChIKey of tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate?
The InChIKey is CNFCFPIPSOHTJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17BrF2N4O2/c1-13(2,3)23-12(22)20-14(4,7-19-21-18)9-5-8(15)6-10(16)11(9)17/h5-6H,7H2,1-4H3,(H,20,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate has a molecular weight of 391.22 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-azido-2-(5-bromo-2,3-difluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 144756194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).