ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate

C20H19N3O6 — CID 7392679

IUPACethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate
SMILES[H]/N=C(\C)[C@@H](C#N)[C@@H](c1ccco1)[C@@H](C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O6/c1-3-28-20(25)18(19(24)13-6-8-14(9-7-13)23(26)27)17(15(11-21)12(2)22)16-5-4-10-29-16/h4-10,15,17-18,22H,3H2,1-2H3/b22-12+/t15-,17+,18-/m1/s1
InChIKeyFSKPLCNAIKHONN-FUUCVKPVSA-N
MW397.39 g/mol
LogP3.51
Rot. Bonds9

About ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate

ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate (PubChem CID 7392679) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate.

Molecular Properties

Compound Nameethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate
PubChem CID7392679
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Nameethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate
SMILES[H]/N=C(\C)[C@@H](C#N)[C@@H](c1ccco1)[C@@H](C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O6/c1-3-28-20(25)18(19(24)13-6-8-14(9-7-13)23(26)27)17(15(11-21)12(2)22)16-5-4-10-29-16/h4-10,15,17-18,22H,3H2,1-2H3/b22-12+/t15-,17+,18-/m1/s1
InChIKeyFSKPLCNAIKHONN-FUUCVKPVSA-N
XLogP3.51
TPSA147.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-4-cyano-3-(furan-2-yl)-2-(4-nitrobenzoyl)hex-4-enoate
CID 5051128
[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
CID 139246576
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
CID 3152220
ethyl 2-(furan-2-yl)-3-nitropropanoate
CID 101230332
[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate
CID 23659682
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136983

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate?
The IUPAC name of ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate (CID 7392679) is ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate.
What is the SMILES notation for ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate?
The canonical SMILES for ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate is [H]/N=C(\C)[C@@H](C#N)[C@@H](c1ccco1)[C@@H](C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate?
The InChIKey is FSKPLCNAIKHONN-FUUCVKPVSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-3-28-20(25)18(19(24)13-6-8-14(9-7-13)23(26)27)17(15(11-21)12(2)22)16-5-4-10-29-16/h4-10,15,17-18,22H,3H2,1-2H3/b22-12+/t15-,17+,18-/m1/s1.
What are the key properties of ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate?
ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate has a molecular weight of 397.39 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S)-4-cyano-3-(furan-2-yl)-5-imino-2-(4-nitrobenzoyl)hexanoate is sourced from PubChem (CID 7392679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).