[4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate

C15H20F2N4O3 — CID 142774984

IUPAC[4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(Cc1cc(F)cc(F)c1)CC(O)N=[N+]=[N-]
InChIInChI=1S/C15H20F2N4O3/c1-15(2,3)19-14(23)24-12(8-13(22)20-21-18)6-9-4-10(16)7-11(17)5-9/h4-5,7,12-13,22H,6,8H2,1-3H3,(H,19,23)
InChIKeyAEKSAMMRHZPEME-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.42
Rot. Bonds6

About [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate

[4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate (PubChem CID 142774984) has the molecular formula C15H20F2N4O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate
PubChem CID142774984
Molecular FormulaC15H20F2N4O3
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name[4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(Cc1cc(F)cc(F)c1)CC(O)N=[N+]=[N-]
InChIInChI=1S/C15H20F2N4O3/c1-15(2,3)19-14(23)24-12(8-13(22)20-21-18)6-9-4-10(16)7-11(17)5-9/h4-5,7,12-13,22H,6,8H2,1-3H3,(H,19,23)
InChIKeyAEKSAMMRHZPEME-UHFFFAOYSA-N
XLogP3.42
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 175041010
[(1R)-1-[2-(2-azidoethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]ethyl] N-tert-butylcarbamate
CID 155318770
N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-3-methylbutanamide
CID 20790190
[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 175228183
N-tert-butyl-2-[(3,5-difluorophenyl)methoxy]-4-methylpentanamide
CID 20790193
N-tert-butyl-2-[(3,5-difluorophenyl)methylamino]propanamide
CID 115579695
1-(5-azidofuran-2-yl)ethyl N-tert-butylcarbamate
CID 174470269
(1-hydroxy-3-pyridin-4-ylpropan-2-yl) N-tert-butylcarbamate
CID 174398090
[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl] N-tert-butylcarbamate
CID 91246310
(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one
CID 58998587
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[(2R)-1-hydroxy-4-methylpentan-2-yl] N-tert-butylcarbamate
CID 54532018

Frequently Asked Questions

What is the IUPAC name of [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate (CID 142774984) is [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(Cc1cc(F)cc(F)c1)CC(O)N=[N+]=[N-].
What is the InChIKey of [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate?
The InChIKey is AEKSAMMRHZPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O3/c1-15(2,3)19-14(23)24-12(8-13(22)20-21-18)6-9-4-10(16)7-11(17)5-9/h4-5,7,12-13,22H,6,8H2,1-3H3,(H,19,23).
What are the key properties of [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate?
[4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate has a molecular weight of 342.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-azido-1-(3,5-difluorophenyl)-4-hydroxybutan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 142774984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).