tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate

C17H22FN3O2 — CID 107240795

IUPACtert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
SMILESCn1ccc(CNc2cc(F)ccc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20-14-6-5-13(18)9-15(14)19-10-12-7-8-21(4)11-12/h5-9,11,19H,10H2,1-4H3,(H,20,22)
InChIKeyAVKBKKYYAYAICB-UHFFFAOYSA-N
MW319.38 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate

tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate (PubChem CID 107240795) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
PubChem CID107240795
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Nametert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
SMILESCn1ccc(CNc2cc(F)ccc2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20-14-6-5-13(18)9-15(14)19-10-12-7-8-21(4)11-12/h5-9,11,19H,10H2,1-4H3,(H,20,22)
InChIKeyAVKBKKYYAYAICB-UHFFFAOYSA-N
XLogP4.12
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240774
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate
CID 107240771
2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 107633333
tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240729
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823907
4-fluoro-3-[(1-methylpyrrol-3-yl)methylamino]benzoic acid
CID 66398973
tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate
CID 107240747
tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872055
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
tert-butyl N-[2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-4-fluorophenyl]carbamate
CID 56571630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate (CID 107240795) is tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate is Cn1ccc(CNc2cc(F)ccc2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate?
The InChIKey is AVKBKKYYAYAICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-17(2,3)23-16(22)20-14-6-5-13(18)9-15(14)19-10-12-7-8-21(4)11-12/h5-9,11,19H,10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate?
tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate has a molecular weight of 319.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate is sourced from PubChem (CID 107240795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).