(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid

C21H19FN2O5 — CID 159552619

IUPAC(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
SMILESC=CC[C@H](N)c1ccc(F)cc1-c1noc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H15FN2O.C4H4O4/c1-2-5-15(19)12-9-8-11(18)10-14(12)17-13-6-3-4-7-16(13)21-20-17;5-3(6)1-2-4(7)8/h2-4,6-10,15H,1,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1
InChIKeyMFOVJVCJIWVUAE-YAKGRJRBSA-N
MW398.39 g/mol
LogP3.92
Rot. Bonds6

About (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid

(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid (PubChem CID 159552619) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
PubChem CID159552619
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
SMILESC=CC[C@H](N)c1ccc(F)cc1-c1noc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H15FN2O.C4H4O4/c1-2-5-15(19)12-9-8-11(18)10-14(12)17-13-6-3-4-7-16(13)21-20-17;5-3(6)1-2-4(7)8/h2-4,6-10,15H,1,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1
InChIKeyMFOVJVCJIWVUAE-YAKGRJRBSA-N
XLogP3.92
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]but-3-en-1-amine
CID 15524035
(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine
CID 158609991
(E)-but-2-enedioic acid;1-[2-(4-fluorophenyl)phenyl]but-3-en-1-amine
CID 159321301
(E)-but-2-enedioic acid;1-[2-(5-phenyl-1,2-oxazol-3-yl)phenyl]but-3-en-1-amine
CID 159992821
1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
CID 158840978
[2-(1,2-benzoxazol-3-yl)-5-fluorophenyl]methanamine;(E)-2-prop-2-enylbut-2-enedioic acid
CID 67437105
(E)-but-2-enedioic acid;1-[2-(4-chloro-2-fluorophenyl)phenyl]but-3-en-1-amine
CID 157151703
1-[2-(1,2-benzoxazol-3-yl)phenyl]-4-methylpent-3-en-1-amine
CID 18357509
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 18357475
methyl (2S)-2-[[(1S)-1-[2-(6-fluoro-1,2-benzoxazol-3-yl)phenyl]but-3-enyl]amino]-3-methylbutanoate
CID 54180205
(2S)-2-[1-[2-(1,2-benzoxazol-3-yl)phenyl]but-3-enylamino]-3-methylbutanoic acid
CID 139834953
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid (CID 159552619) is (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid is C=CC[C@H](N)c1ccc(F)cc1-c1noc2ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid?
The InChIKey is MFOVJVCJIWVUAE-YAKGRJRBSA-N. The full InChI is InChI=1S/C17H15FN2O.C4H4O4/c1-2-5-15(19)12-9-8-11(18)10-14(12)17-13-6-3-4-7-16(13)21-20-17;5-3(6)1-2-4(7)8/h2-4,6-10,15H,1,5,19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1.
What are the key properties of (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid?
(1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid has a molecular weight of 398.39 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(1,2-benzoxazol-3-yl)-4-fluorophenyl]but-3-en-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 159552619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).