tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate

C20H23FN2O2 — CID 129080430

IUPACtert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2N)ccn1
InChIInChI=1S/C20H23FN2O2/c1-5-6-15(19(24)25-20(2,3)4)18-11-13(9-10-23-18)16-12-14(21)7-8-17(16)22/h5,7-12,15H,1,6,22H2,2-4H3
InChIKeyGBTRFLADJNTOOX-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate

tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate (PubChem CID 129080430) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
PubChem CID129080430
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Nametert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2N)ccn1
InChIInChI=1S/C20H23FN2O2/c1-5-6-15(19(24)25-20(2,3)4)18-11-13(9-10-23-18)16-12-14(21)7-8-17(16)22/h5,7-12,15H,1,6,22H2,2-4H3
InChIKeyGBTRFLADJNTOOX-UHFFFAOYSA-N
XLogP4.47
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoic acid
CID 129080452
tert-butyl 2-[(3S)-3-amino-3-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]propoxy]propanoate
CID 126739831
tert-butyl N-[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamate
CID 126739807
2-[4-[2-[(1-ethoxy-5-oxopent-4-en-2-yl)amino]-5-fluorophenyl]-2-pyridinyl]pent-4-enoic acid
CID 129080423
[(1S)-1-[4-(2-aminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 118236068
2-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-5-nitrobenzoic acid
CID 90313532
6-[1-[3-(2-amino-5-fluorophenyl)phenyl]but-3-enyl]pyridin-3-ol
CID 129080804
tert-butyl N-[(1S)-1-[4-[2-amino-4-(methoxycarbonylamino)phenyl]-2-pyridinyl]-2-methylbut-3-enyl]carbamate
CID 140649396
[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-4-pyridinyl]-3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamic acid
CID 123340008
[(1S)-1-[4-(2,4-diaminophenyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 141301778
(4R)-4-[4-(2-amino-4-nitrophenyl)-2-pyridinyl]-2-methylhept-6-ene-2-sulfinamide
CID 140644779
[(1S)-1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl]carbamic acid
CID 150831148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate?
The IUPAC name of tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate (CID 129080430) is tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate.
What is the SMILES notation for tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate?
The canonical SMILES for tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate is C=CCC(C(=O)OC(C)(C)C)c1cc(-c2cc(F)ccc2N)ccn1.
What is the InChIKey of tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate?
The InChIKey is GBTRFLADJNTOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-5-6-15(19(24)25-20(2,3)4)18-11-13(9-10-23-18)16-12-14(21)7-8-17(16)22/h5,7-12,15H,1,6,22H2,2-4H3.
What are the key properties of tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate?
tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate has a molecular weight of 342.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-amino-5-fluorophenyl)-2-pyridinyl]pent-4-enoate is sourced from PubChem (CID 129080430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).