tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate

C17H26FN3O2 — CID 107252920

IUPACtert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate
SMILESCCC(NC/C=C/CNC(=O)OC(C)(C)C)c1ccc(F)cn1
InChIInChI=1S/C17H26FN3O2/c1-5-14(15-9-8-13(18)12-21-15)19-10-6-7-11-20-16(22)23-17(2,3)4/h6-9,12,14,19H,5,10-11H2,1-4H3,(H,20,22)/b7-6+
InChIKeyCQBCCJLDYFXCTG-VOTSOKGWSA-N
MW323.41 g/mol
LogP3.34
Rot. Bonds7

About tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate (PubChem CID 107252920) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate
PubChem CID107252920
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Nametert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate
SMILESCCC(NC/C=C/CNC(=O)OC(C)(C)C)c1ccc(F)cn1
InChIInChI=1S/C17H26FN3O2/c1-5-14(15-9-8-13(18)12-21-15)19-10-6-7-11-20-16(22)23-17(2,3)4/h6-9,12,14,19H,5,10-11H2,1-4H3,(H,20,22)/b7-6+
InChIKeyCQBCCJLDYFXCTG-VOTSOKGWSA-N
XLogP3.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[1-(5-fluoro-2-pyridinyl)propylamino]butan-2-yl]carbamate
CID 103949133
tert-butyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 103894808
tert-butyl N-[2,2-difluoro-3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 104955582
2-[1-(5-fluoro-2-pyridinyl)propylamino]ethyl carbamate
CID 112583290
N-ethyl-2-[1-(5-fluoro-2-pyridinyl)propylamino]acetamide
CID 112582962
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
3-[1-(5-fluoro-2-pyridinyl)propylamino]-N,N-dimethylpropanamide
CID 112583020
N-[1-(5-fluoro-2-pyridinyl)propyl]but-2-yn-1-amine
CID 115975737
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182
tert-butyl N-[1-(5-fluoro-2-pyridinyl)-1,3-dihydroxypropan-2-yl]carbamate
CID 155173285
2-[1-(5-fluoro-2-pyridinyl)propylamino]ethanesulfonamide
CID 112582959
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]butyl]carbamate
CID 107250837

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate (CID 107252920) is tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate is CCC(NC/C=C/CNC(=O)OC(C)(C)C)c1ccc(F)cn1.
What is the InChIKey of tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate?
The InChIKey is CQBCCJLDYFXCTG-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-5-14(15-9-8-13(18)12-21-15)19-10-6-7-11-20-16(22)23-17(2,3)4/h6-9,12,14,19H,5,10-11H2,1-4H3,(H,20,22)/b7-6+.
What are the key properties of tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate has a molecular weight of 323.41 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[1-(5-fluoro-2-pyridinyl)propylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107252920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).