tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate

C21H22FN3O4 — CID 86970315

IUPACtert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)NCc2cc3ccccc3o2)ccc1F
InChIInChI=1S/C21H22FN3O4/c1-21(2,3)29-20(27)25-17-11-14(8-9-16(17)22)24-19(26)23-12-15-10-13-6-4-5-7-18(13)28-15/h4-11H,12H2,1-3H3,(H,25,27)(H2,23,24,26)
InChIKeyNKRSCWQDYKATCH-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.24
Rot. Bonds4

About tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate

tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate (PubChem CID 86970315) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate
PubChem CID86970315
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Nametert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)NCc2cc3ccccc3o2)ccc1F
InChIInChI=1S/C21H22FN3O4/c1-21(2,3)29-20(27)25-17-11-14(8-9-16(17)22)24-19(26)23-12-15-10-13-6-4-5-7-18(13)28-15/h4-11H,12H2,1-3H3,(H,25,27)(H2,23,24,26)
InChIKeyNKRSCWQDYKATCH-UHFFFAOYSA-N
XLogP5.24
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-fluoro-5-[(2-oxochromene-3-carbonyl)amino]phenyl]carbamate
CID 87046030
tert-butyl N-[2-fluoro-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoylamino]phenyl]carbamate
CID 86970309
tert-butyl N-[2-fluoro-5-(furan-2-ylmethylamino)phenyl]carbamate
CID 107240685
tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate
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tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
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tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[2-fluoro-5-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240582
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828
tert-butyl N-[4-fluoro-3-(thiophen-2-ylmethylamino)phenyl]carbamate
CID 107241001
tert-butyl N-[2-fluoro-5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]phenyl]carbamate
CID 55968162
tert-butyl N-[2-fluoro-5-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamate
CID 78885273
tert-butyl N-[2-fluoro-5-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate (CID 86970315) is tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)NCc2cc3ccccc3o2)ccc1F.
What is the InChIKey of tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate?
The InChIKey is NKRSCWQDYKATCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-21(2,3)29-20(27)25-17-11-14(8-9-16(17)22)24-19(26)23-12-15-10-13-6-4-5-7-18(13)28-15/h4-11H,12H2,1-3H3,(H,25,27)(H2,23,24,26).
What are the key properties of tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate?
tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate has a molecular weight of 399.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1-benzofuran-2-ylmethylcarbamoylamino)-2-fluorophenyl]carbamate is sourced from PubChem (CID 86970315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).