tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate

C17H24FNO5 — CID 87743291

IUPACtert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(C(F)N(C=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24FNO5/c1-16(2,3)23-15(21)22-13-9-7-8-12(10-13)14(18)19(11-20)24-17(4,5)6/h7-11,14H,1-6H3
InChIKeyYZGAKIVBHRCMJW-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate

tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate (PubChem CID 87743291) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate
PubChem CID87743291
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Nametert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate
SMILESCC(C)(C)OC(=O)Oc1cccc(C(F)N(C=O)OC(C)(C)C)c1
InChIInChI=1S/C17H24FNO5/c1-16(2,3)23-15(21)22-13-9-7-8-12(10-13)14(18)19(11-20)24-17(4,5)6/h7-11,14H,1-6H3
InChIKeyYZGAKIVBHRCMJW-UHFFFAOYSA-N
XLogP4.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-[3,5-bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]phenyl]phenyl] tert-butyl carbonate
CID 101082336
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl 2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzoate
CID 68958545
tert-butyl [6-(2-trimethylsilylethenyl)naphthalen-2-yl] carbonate
CID 68894803
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
(3-tert-butylphenyl) 1-fluoroethyl carbonate
CID 67160680
tert-butyl (2-methyl-2,3-dihydro-1H-inden-5-yl) carbonate
CID 147806916
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
[bis[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenyl-λ4-sulfanyl] methanesulfonate
CID 57092327
tert-butyl [4-[[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(2-trimethylsilylethenyl)phenyl]methoxy]-[4-(2-trimethylsilylethenyl)phenyl]methyl]phenyl] carbonate
CID 68898414
[3-(difluoromethyl)phenyl] carbamate
CID 69370521

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate?
The IUPAC name of tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate (CID 87743291) is tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate?
The canonical SMILES for tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate is CC(C)(C)OC(=O)Oc1cccc(C(F)N(C=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate?
The InChIKey is YZGAKIVBHRCMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5/c1-16(2,3)23-15(21)22-13-9-7-8-12(10-13)14(18)19(11-20)24-17(4,5)6/h7-11,14H,1-6H3.
What are the key properties of tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate?
tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate has a molecular weight of 341.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[fluoro-[formyl-[(2-methylpropan-2-yl)oxy]amino]methyl]phenyl] carbonate is sourced from PubChem (CID 87743291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).