ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate

C17H19NO3 — CID 122376682

IUPACethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C#N)CCC[C@H]1CC(=O)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-2-21-16(20)17(12-18)10-6-9-14(17)11-15(19)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,17?/m0/s1
InChIKeyXGWLHMUKISNTCW-MBIQTGHCSA-N
MW285.34 g/mol
LogP3.13
Rot. Bonds5

About ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate

ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate (PubChem CID 122376682) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate
PubChem CID122376682
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C#N)CCC[C@H]1CC(=O)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-2-21-16(20)17(12-18)10-6-9-14(17)11-15(19)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,17?/m0/s1
InChIKeyXGWLHMUKISNTCW-MBIQTGHCSA-N
XLogP3.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-triethyl (2R,3S)-3-cyano-2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentane-1,1,3-tricarboxylate
CID 10983385
(2R,6S)-6-phenacyl-2-propan-2-yloxane-2-carbonitrile
CID 166439018
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
ethyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
CID 141100854
ethyl 2-(methylamino)-1-phenylcyclohexane-1-carboxylate
CID 91750699
ethyl (1S,2S,3R,4R,5S)-1-cyano-3-formyl-4-hydroxy-5-methyl-2,5-diphenylcyclohexane-1-carboxylate
CID 24894966
ethyl (8R,8aS)-8-cyano-5-methyl-6-oxo-7,8a,9,10,11,12-hexahydroquinolino[3,4-c]quinolizine-8-carboxylate
CID 24774427
[2-ethoxycarbonyl-2-(2-methylpropyl)cyclopentyl] benzoate
CID 69201228
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202223
2-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-1-phenylethanone
CID 10921866

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate (CID 122376682) is ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate is CCOC(=O)C1(C#N)CCC[C@H]1CC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate?
The InChIKey is XGWLHMUKISNTCW-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-21-16(20)17(12-18)10-6-9-14(17)11-15(19)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-11H2,1H3/t14-,17?/m0/s1.
What are the key properties of ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate?
ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-cyano-2-phenacylcyclopentane-1-carboxylate is sourced from PubChem (CID 122376682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).