tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate

C13H17F2N3O3 — CID 170745991

IUPACtert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)c(/C(N)=N/O)c(F)c1
InChIInChI=1S/C13H17F2N3O3/c1-13(2,3)21-12(19)17-6-7-4-8(14)10(9(15)5-7)11(16)18-20/h4-5,20H,6H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyWISVRRZIAMWGQO-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate

tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate (PubChem CID 170745991) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
PubChem CID170745991
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Nametert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)c(/C(N)=N/O)c(F)c1
InChIInChI=1S/C13H17F2N3O3/c1-13(2,3)21-12(19)17-6-7-4-8(14)10(9(15)5-7)11(16)18-20/h4-5,20H,6H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyWISVRRZIAMWGQO-UHFFFAOYSA-N
XLogP2.08
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate
CID 158797970
tert-butyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxyphenyl]methyl]carbamate
CID 153291786
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
tert-butyl N-[[3,5-difluoro-4-[(E)-2-nitroethenyl]phenyl]methyl]carbamate
CID 126644009
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 124848654
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510
tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 163225686
tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate
CID 11406511
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate (CID 170745991) is tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(F)c(/C(N)=N/O)c(F)c1.
What is the InChIKey of tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate?
The InChIKey is WISVRRZIAMWGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-13(2,3)21-12(19)17-6-7-4-8(14)10(9(15)5-7)11(16)18-20/h4-5,20H,6H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate?
tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate has a molecular weight of 301.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 170745991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).