tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate

C15H17FN2O3 — CID 170474056

IUPACtert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C#CCC(N)=O)cc1F
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)21-14(20)18-12-8-7-10(9-11(12)16)5-4-6-13(17)19/h7-9H,6H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyJLZCTCDHIIQULB-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate

tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate (PubChem CID 170474056) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
PubChem CID170474056
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Nametert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C#CCC(N)=O)cc1F
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)21-14(20)18-12-8-7-10(9-11(12)16)5-4-6-13(17)19/h7-9H,6H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyJLZCTCDHIIQULB-UHFFFAOYSA-N
XLogP2.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
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tert-butyl N-[4-(3-acetamidoprop-1-enyl)-2-fluorophenyl]carbamate
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methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate (CID 170474056) is tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C#CCC(N)=O)cc1F.
What is the InChIKey of tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate?
The InChIKey is JLZCTCDHIIQULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2,3)21-14(20)18-12-8-7-10(9-11(12)16)5-4-6-13(17)19/h7-9H,6H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate?
tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate has a molecular weight of 292.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 170474056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).