methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate

C18H20F3N3O3 — CID 167845669

IUPACmethyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
SMILESC=CC(C)CC(=O)NC(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)OC
InChIInChI=1S/C18H20F3N3O3/c1-4-11(2)9-15(25)22-14(16(26)27-3)10-12-5-7-13(8-6-12)17(23-24-17)18(19,20)21/h4-8,11,14H,1,9-10H2,2-3H3,(H,22,25)
InChIKeyTYPBVGSQUMQOJQ-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.28
Rot. Bonds8

About methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate

methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate (PubChem CID 167845669) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
PubChem CID167845669
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Namemethyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
SMILESC=CC(C)CC(=O)NC(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)OC
InChIInChI=1S/C18H20F3N3O3/c1-4-11(2)9-15(25)22-14(16(26)27-3)10-12-5-7-13(8-6-12)17(23-24-17)18(19,20)21/h4-8,11,14H,1,9-10H2,2-3H3,(H,22,25)
InChIKeyTYPBVGSQUMQOJQ-UHFFFAOYSA-N
XLogP3.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]amino]-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
CID 167870433
(3S)-3-amino-4-[[(2S)-1-methoxy-3-[2-methoxy-5-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 102199985
methyl (2S)-2-acetamido-3-[6-[3-(trifluoromethyl)diazirin-3-yl]-1H-indol-3-yl]propanoate
CID 102197398
(3R)-4-oxo-4-phenylmethoxy-3-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanoic acid
CID 46217955
(3R)-3-amino-4-phenyl-N-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]butanamide
CID 167758030
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl (2S)-3-(2,2-difluorocyclopropyl)-2-[[3-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]amino]propanoate
CID 167841970
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
ethane;methyl 3-(4-formyloxyphenyl)-2-[[(2Z)-penta-2,4-dien-2-yl]amino]propanoate;2,2,2-trifluoroacetaldehyde
CID 142216274
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl 2-[[2-(cyclopropanecarbonylamino)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 166250259

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The IUPAC name of methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate (CID 167845669) is methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate is C=CC(C)CC(=O)NC(Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
The InChIKey is TYPBVGSQUMQOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-4-11(2)9-15(25)22-14(16(26)27-3)10-12-5-7-13(8-6-12)17(23-24-17)18(19,20)21/h4-8,11,14H,1,9-10H2,2-3H3,(H,22,25).
What are the key properties of methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate?
methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate has a molecular weight of 383.37 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylpent-4-enoylamino)-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate is sourced from PubChem (CID 167845669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).