ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate

C16H14F4N2O5 — CID 136612467

IUPACethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C1=N[C@H](C)CC1)=C(/O)c1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C16H14F4N2O5/c1-3-27-16(24)8(7-5-4-6(2)21-7)15(23)9-10(17)11(18)12(19)13(20)14(9)22(25)26/h6,23H,3-5H2,1-2H3/b15-8+/t6-/m1/s1
InChIKeyMZILTNQDKMAUQB-ITGKOCNYSA-N
MW390.29 g/mol
LogP3.61
Rot. Bonds5

About ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate

ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate (PubChem CID 136612467) has the molecular formula C16H14F4N2O5 and a molecular weight of 390.29 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate
PubChem CID136612467
Molecular FormulaC16H14F4N2O5
Molecular Weight390.29 g/mol
Exact Mass390.08
IUPAC Nameethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C1=N[C@H](C)CC1)=C(/O)c1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C16H14F4N2O5/c1-3-27-16(24)8(7-5-4-6(2)21-7)15(23)9-10(17)11(18)12(19)13(20)14(9)22(25)26/h6,23H,3-5H2,1-2H3/b15-8+/t6-/m1/s1
InChIKeyMZILTNQDKMAUQB-ITGKOCNYSA-N
XLogP3.61
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148545897
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706134
butyl (E)-3-hydroxy-2-(propyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706141
propyl 2-[(dipropylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 149253601
1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 91872104
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate
CID 155933285
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809
11-ethoxycarbonyl-6,7-difluoro-2-methyl-8-nitro-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-4-carboxylic acid
CID 139620093
ethyl 2-(4-methylcyclohexylidene)propanoate
CID 11041686

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate (CID 136612467) is ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate is CCOC(=O)/C(C1=N[C@H](C)CC1)=C(/O)c1c(F)c(F)c(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate?
The InChIKey is MZILTNQDKMAUQB-ITGKOCNYSA-N. The full InChI is InChI=1S/C16H14F4N2O5/c1-3-27-16(24)8(7-5-4-6(2)21-7)15(23)9-10(17)11(18)12(19)13(20)14(9)22(25)26/h6,23H,3-5H2,1-2H3/b15-8+/t6-/m1/s1.
What are the key properties of ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate?
ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate has a molecular weight of 390.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-3-(2,3,4,5-tetrafluoro-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 136612467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).