cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate

C17H19NO5 — CID 92529663

IUPACcis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)/C(=N/c2ccccc2)C1=O
InChIInChI=1S/C17H19NO5/c1-3-22-16(20)12-10-13(17(21)23-4-2)15(19)14(12)18-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/b18-14-/t12-,13+/m1/s1
InChIKeyBCXHWLRGPPABRC-PWCSFYDTSA-N
MW317.34 g/mol
LogP2.09
Rot. Bonds5

About cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate

cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate (PubChem CID 92529663) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate
PubChem CID92529663
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namecis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)/C(=N/c2ccccc2)C1=O
InChIInChI=1S/C17H19NO5/c1-3-22-16(20)12-10-13(17(21)23-4-2)15(19)14(12)18-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/b18-14-/t12-,13+/m1/s1
InChIKeyBCXHWLRGPPABRC-PWCSFYDTSA-N
XLogP2.09
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate?
The IUPAC name of cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate (CID 92529663) is cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate.
What is the SMILES notation for cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate?
The canonical SMILES for cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)/C(=N/c2ccccc2)C1=O.
What is the InChIKey of cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate?
The InChIKey is BCXHWLRGPPABRC-PWCSFYDTSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-22-16(20)12-10-13(17(21)23-4-2)15(19)14(12)18-11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/b18-14-/t12-,13+/m1/s1.
What are the key properties of cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate?
cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (1R,3S)-4-oxo-5-phenyliminocyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 92529663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).