tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate

C23H26FNO6 — CID 18974691

IUPACtert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate
SMILESCC(C)(C)OC(=O)c1cc(OC(=O)Nc2ccccc2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C23H26FNO6/c1-22(2,3)30-19(26)15-9-7-8-10-18(15)25-21(28)29-14-11-12-17(24)16(13-14)20(27)31-23(4,5)6/h7-13H,1-6H3,(H,25,28)
InChIKeyAZTGTIWDJWFVIW-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate

tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate (PubChem CID 18974691) has the molecular formula C23H26FNO6 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate
PubChem CID18974691
Molecular FormulaC23H26FNO6
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Nametert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate
SMILESCC(C)(C)OC(=O)c1cc(OC(=O)Nc2ccccc2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C23H26FNO6/c1-22(2,3)30-19(26)15-9-7-8-10-18(15)25-21(28)29-14-11-12-17(24)16(13-14)20(27)31-23(4,5)6/h7-13H,1-6H3,(H,25,28)
InChIKeyAZTGTIWDJWFVIW-UHFFFAOYSA-N
XLogP5.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate with MolForge

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Related Compounds

tert-butyl 2-[[4-chloro-6-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
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tert-butyl 2-fluoro-5-sulfanylbenzoate
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5-[(2-carboxyphenyl)carbamoyloxy]-2-methoxybenzoic acid
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tert-butyl 4-[2-[(2-fluorobenzoyl)amino]phenoxy]benzoate
CID 174548801
tert-butyl 2-fluoro-5-formamidobenzoate
CID 168651707
CID 71111006
CID 71111006
tert-butyl 2-[(3-amino-3-hydroxyiminopropanoyl)amino]benzoate
CID 72566185
phenyl N-(2-fluorophenyl)carbamate
CID 3790948
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
2,3,3-trimethylbutan-2-yl 2-acetamidobenzoate
CID 122596329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate?
The IUPAC name of tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate (CID 18974691) is tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate.
What is the SMILES notation for tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate?
The canonical SMILES for tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate is CC(C)(C)OC(=O)c1cc(OC(=O)Nc2ccccc2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate?
The InChIKey is AZTGTIWDJWFVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6/c1-22(2,3)30-19(26)15-9-7-8-10-18(15)25-21(28)29-14-11-12-17(24)16(13-14)20(27)31-23(4,5)6/h7-13H,1-6H3,(H,25,28).
What are the key properties of tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate?
tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate has a molecular weight of 431.46 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyloxy]benzoate is sourced from PubChem (CID 18974691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).