ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate

C18H20N2O3 — CID 59712916

IUPACethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C#N)(N[C@H](C)c1ccccc1)C[C@@H]2O
InChIInChI=1S/C18H20N2O3/c1-3-23-17(22)15-14-13(21)9-18(10-19,16(14)15)20-11(2)12-7-5-4-6-8-12/h3-8,11,13-16,20-21H,1,9H2,2H3/t11-,13+,14+,15+,16+,18-/m1/s1
InChIKeyMLFJZNMEGUKORA-BIJWALSUSA-N
MW312.37 g/mol
LogP1.91
Rot. Bonds5

About ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate

ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 59712916) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
PubChem CID59712916
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C#N)(N[C@H](C)c1ccccc1)C[C@@H]2O
InChIInChI=1S/C18H20N2O3/c1-3-23-17(22)15-14-13(21)9-18(10-19,16(14)15)20-11(2)12-7-5-4-6-8-12/h3-8,11,13-16,20-21H,1,9H2,2H3/t11-,13+,14+,15+,16+,18-/m1/s1
InChIKeyMLFJZNMEGUKORA-BIJWALSUSA-N
XLogP1.91
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S,4S,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate
CID 66902605
6-O-ethenyl 2-O-ethyl (1R,2S,4R,5R,6R)-4-fluoro-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712868
diethyl (2S,4S,6R)-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 66902295
1-cyano-N-[(1R)-1-phenylethyl]cyclopropane-1-carboxamide
CID 99703015
1-(1-phenylethylamino)cyclopropane-1-carboxylic acid
CID 45089698
ethenyl 2-phenylpropanoate
CID 11116578
ethenyl acetate;1-phenylethanol
CID 170349745
ethenyl 1-phenylethyl carbonate
CID 11008749
ethenyl 2-phenylbutanoate
CID 10932238
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90917225
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712869

Frequently Asked Questions

What is the IUPAC name of ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate (CID 59712916) is ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate is C=COC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C#N)(N[C@H](C)c1ccccc1)C[C@@H]2O.
What is the InChIKey of ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is MLFJZNMEGUKORA-BIJWALSUSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-23-17(22)15-14-13(21)9-18(10-19,16(14)15)20-11(2)12-7-5-4-6-8-12/h3-8,11,13-16,20-21H,1,9H2,2H3/t11-,13+,14+,15+,16+,18-/m1/s1.
What are the key properties of ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate?
ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1S,2S,4S,5R,6R)-2-cyano-4-hydroxy-2-[[(1R)-1-phenylethyl]amino]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 59712916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).