tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate

C14H15F2N5O2 — CID 158823736

IUPACtert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(F)(F)c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C14H15F2N5O2/c1-13(2,3)23-12(22)17-14(15,16)11-20-18-10(19-21-11)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,17,22)
InChIKeyBUVYYOJXRRBIGD-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate

tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate (PubChem CID 158823736) has the molecular formula C14H15F2N5O2 and a molecular weight of 323.30 g/mol. Its IUPAC name is tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
PubChem CID158823736
Molecular FormulaC14H15F2N5O2
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Nametert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(F)(F)c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C14H15F2N5O2/c1-13(2,3)23-12(22)17-14(15,16)11-20-18-10(19-21-11)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,17,22)
InChIKeyBUVYYOJXRRBIGD-UHFFFAOYSA-N
XLogP2.51
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate
CID 159916711
tert-butyl N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]carbamate
CID 101095799
tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
CID 158507565
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid
CID 158823741
tert-butyl N-(4-anilino-6-phenyl-1,3,5-triazin-2-yl)carbamate
CID 71605067
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
tert-butyl N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 162020416
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
tert-butyl N-(phenoxyamino)carbamate
CID 22887615
tert-butyl N-(1-phenylethenyl)carbamate
CID 24881759
(2S,3S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 67719193

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate (CID 158823736) is tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NC(F)(F)c1nnc(-c2ccccc2)nn1.
What is the InChIKey of tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
The InChIKey is BUVYYOJXRRBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N5O2/c1-13(2,3)23-12(22)17-14(15,16)11-20-18-10(19-21-11)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,17,22).
What are the key properties of tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate?
tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate has a molecular weight of 323.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate is sourced from PubChem (CID 158823736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).