2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate

C17H22FN3O3 — CID 11279085

IUPAC2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1ccc(F)nc1)C(C)C
InChIInChI=1S/C17H22FN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-
InChIKeyYZAJBRJTSVWVFI-PEZBUJJGSA-N
MW335.38 g/mol
LogP2.32
Rot. Bonds9

About 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate

2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate (PubChem CID 11279085) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate.

Molecular Properties

Compound Name2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate
PubChem CID11279085
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate
SMILESCCOCCOC(=O)/C(C#N)=C(\NCc1ccc(F)nc1)C(C)C
InChIInChI=1S/C17H22FN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-
InChIKeyYZAJBRJTSVWVFI-PEZBUJJGSA-N
XLogP2.32
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl (Z)-2-cyano-3-[(2-methoxypyrimidin-5-yl)methylamino]-4-methylpent-2-enoate
CID 24770338
2-ethoxyethyl (E)-3-[(2-bromo-1,3-thiazol-5-yl)methylamino]-2-cyano-4-methylpent-2-enoate
CID 101458297
2-ethoxyethyl (Z)-2-cyano-3-[[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]methylamino]-4-methylpent-2-enoate
CID 45277800
2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate
CID 3037460
2-ethoxyethyl 3-[(2-chloro-1,3-thiazol-5-yl)-methylamino]-2-cyano-4-methylpent-2-enoate
CID 91262325
ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
CID 6511667
propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate
CID 3678074
N-(1-ethoxypropan-2-yl)-6-fluoropyridine-3-carboxamide
CID 63977834
1-(6-fluoro-3-pyridinyl)-N-methylmethanamine;dihydrochloride
CID 162422933
N-[(6-fluoro-3-pyridinyl)methyl]but-3-yn-2-amine
CID 130694258
2-cyano-N-[(6-methyl-3-pyridinyl)methyl]butanamide
CID 55211780
2-fluoro-5-[2-(methoxymethoxy)ethyl]pyridine
CID 68721997

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate?
The IUPAC name of 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate (CID 11279085) is 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate.
What is the SMILES notation for 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate?
The canonical SMILES for 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate is CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(F)nc1)C(C)C.
What is the InChIKey of 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate?
The InChIKey is YZAJBRJTSVWVFI-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-4-23-7-8-24-17(22)14(9-19)16(12(2)3)21-11-13-5-6-15(18)20-10-13/h5-6,10,12,21H,4,7-8,11H2,1-3H3/b16-14-.
What are the key properties of 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate?
2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate has a molecular weight of 335.38 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate is sourced from PubChem (CID 11279085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).