methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate

C17H16N2O5 — CID 134846251

IUPACmethyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O
InChIInChI=1S/C17H16N2O5/c1-3-11-8-17(10-18,16(21)24-2)15(14(11)9-20)12-4-6-13(7-5-12)19(22)23/h3-7,9,11,14-15H,1,8H2,2H3/t11-,14-,15+,17-/m0/s1
InChIKeyAEIBZDJBMOMZEZ-RMIITELYSA-N
MW328.32 g/mol
LogP2.38
Rot. Bonds5

About methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate

methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate (PubChem CID 134846251) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate
PubChem CID134846251
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate
SMILESC=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O
InChIInChI=1S/C17H16N2O5/c1-3-11-8-17(10-18,16(21)24-2)15(14(11)9-20)12-4-6-13(7-5-12)19(22)23/h3-7,9,11,14-15H,1,8H2,2H3/t11-,14-,15+,17-/m0/s1
InChIKeyAEIBZDJBMOMZEZ-RMIITELYSA-N
XLogP2.38
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate (CID 134846251) is methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate is C=C[C@H]1C[C@@](C#N)(C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C=O.
What is the InChIKey of methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate?
The InChIKey is AEIBZDJBMOMZEZ-RMIITELYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-3-11-8-17(10-18,16(21)24-2)15(14(11)9-20)12-4-6-13(7-5-12)19(22)23/h3-7,9,11,14-15H,1,8H2,2H3/t11-,14-,15+,17-/m0/s1.
What are the key properties of methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate?
methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4R)-1-cyano-4-ethenyl-3-formyl-2-(4-nitrophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 134846251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).