tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate

C16H20FN5O4 — CID 164902810

IUPACtert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate
SMILES[2H]C([2H])(c1nn(C)nc1-c1cccc([N+](=O)[O-])c1F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20FN5O4/c1-16(2,3)26-15(23)20(4)9-11-14(19-21(5)18-11)10-7-6-8-12(13(10)17)22(24)25/h6-8H,9H2,1-5H3/i9D2
InChIKeyATUFRQQOEGKXKW-KNXIQCGSSA-N
MW367.38 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate (PubChem CID 164902810) has the molecular formula C16H20FN5O4 and a molecular weight of 367.38 g/mol. Its IUPAC name is tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate
PubChem CID164902810
Molecular FormulaC16H20FN5O4
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Nametert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate
SMILES[2H]C([2H])(c1nn(C)nc1-c1cccc([N+](=O)[O-])c1F)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20FN5O4/c1-16(2,3)26-15(23)20(4)9-11-14(19-21(5)18-11)10-7-6-8-12(13(10)17)22(24)25/h6-8H,9H2,1-5H3/i9D2
InChIKeyATUFRQQOEGKXKW-KNXIQCGSSA-N
XLogP2.90
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[dideuterio-[2-(2-fluoro-3-nitrophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
CID 164902685
tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate
CID 170600279
tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
4-(2-fluoro-3-nitrophenyl)-2-methyltriazole
CID 175500139
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
CID 134413311
tert-butyl 3-[4-(2-fluoro-3-nitrophenyl)-5-formylpyrazol-1-yl]azetidine-1-carboxylate
CID 177347327
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
tert-butyl N-methyl-N-[[(3R)-3-methyl-9-nitro-5-oxo-4-propan-2-yl-2,3-dihydro-1,4-benzoxazepin-2-yl]methyl]carbamate
CID 144580325
tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
CID 70650845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate (CID 164902810) is tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate is [2H]C([2H])(c1nn(C)nc1-c1cccc([N+](=O)[O-])c1F)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate?
The InChIKey is ATUFRQQOEGKXKW-KNXIQCGSSA-N. The full InChI is InChI=1S/C16H20FN5O4/c1-16(2,3)26-15(23)20(4)9-11-14(19-21(5)18-11)10-7-6-8-12(13(10)17)22(24)25/h6-8H,9H2,1-5H3/i9D2.
What are the key properties of tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate has a molecular weight of 367.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[dideuterio-[5-(2-fluoro-3-nitrophenyl)-2-methyltriazol-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164902810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).