ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate

C24H27NO3Se2 — CID 139266032

IUPACethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C([Se]c2ccccc2)[Se]c2ccccc2)CC(C)(OC)CC1C#N
InChIInChI=1S/C24H27NO3Se2/c1-4-28-21(26)24(17-23(2,27-3)15-18(24)16-25)22(29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,18,22H,4,15,17H2,1-3H3/t18?,23?,24-/m0/s1
InChIKeyQWJVFQSDEFMFGX-WQMGSUCASA-N
MW535.40 g/mol
LogP2.68
Rot. Bonds8

About ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate

ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate (PubChem CID 139266032) has the molecular formula C24H27NO3Se2 and a molecular weight of 535.40 g/mol. Its IUPAC name is ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate
PubChem CID139266032
Molecular FormulaC24H27NO3Se2
Molecular Weight535.40 g/mol
Exact Mass537.03
IUPAC Nameethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C([Se]c2ccccc2)[Se]c2ccccc2)CC(C)(OC)CC1C#N
InChIInChI=1S/C24H27NO3Se2/c1-4-28-21(26)24(17-23(2,27-3)15-18(24)16-25)22(29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,18,22H,4,15,17H2,1-3H3/t18?,23?,24-/m0/s1
InChIKeyQWJVFQSDEFMFGX-WQMGSUCASA-N
XLogP2.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

trans-diethyl (2R,3S)-2-cyano-3-[(R)-phenylselanyl(trimethylsilyl)methyl]cyclopropane-1,1-dicarboxylate
CID 10766047
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14593070
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
ethyl 3-benzyl-5-methyl-2-phenyl-4-pyridin-4-yl-4H-imidazole-5-carboxylate
CID 10069519
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate
CID 102375882
ethyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 3040375
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 4-cyano-3-methylpiperidine-3-carboxylate;hydrochloride
CID 177208929
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate (CID 139266032) is ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate is CCOC(=O)[C@]1(C([Se]c2ccccc2)[Se]c2ccccc2)CC(C)(OC)CC1C#N.
What is the InChIKey of ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate?
The InChIKey is QWJVFQSDEFMFGX-WQMGSUCASA-N. The full InChI is InChI=1S/C24H27NO3Se2/c1-4-28-21(26)24(17-23(2,27-3)15-18(24)16-25)22(29-19-11-7-5-8-12-19)30-20-13-9-6-10-14-20/h5-14,18,22H,4,15,17H2,1-3H3/t18?,23?,24-/m0/s1.
What are the key properties of ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate?
ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate has a molecular weight of 535.40 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-[bis(phenylselanyl)methyl]-2-cyano-4-methoxy-4-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 139266032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).