tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate

C16H20FN3O2 — CID 107240774

IUPACtert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccc[nH]1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-13-7-6-11(17)9-14(13)19-10-12-5-4-8-18-12/h4-9,18-19H,10H2,1-3H3,(H,20,21)
InChIKeyIZDRGIKYEFJWGF-UHFFFAOYSA-N
MW305.35 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate

tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate (PubChem CID 107240774) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
PubChem CID107240774
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nametert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccc[nH]1
InChIInChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-13-7-6-11(17)9-14(13)19-10-12-5-4-8-18-12/h4-9,18-19H,10H2,1-3H3,(H,20,21)
InChIKeyIZDRGIKYEFJWGF-UHFFFAOYSA-N
XLogP4.11
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-fluoro-5-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240582
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
tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
CID 107240795
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-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239519
tert-butyl N-[4-fluoro-2-[(4-hydroxycyclohexyl)amino]phenyl]carbamate
CID 107240717
tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate
CID 107240747
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823907
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate (CID 107240774) is tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccc[nH]1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate?
The InChIKey is IZDRGIKYEFJWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-16(2,3)22-15(21)20-13-7-6-11(17)9-14(13)19-10-12-5-4-8-18-12/h4-9,18-19H,10H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate?
tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate has a molecular weight of 305.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 107240774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).