ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate

C18H23NO2 — CID 58626985

IUPACethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)[C@@]1(Cc2ccccc2)CC[C@@H](C)C1
InChIInChI=1S/C18H23NO2/c1-3-21-17(20)16(13-19)18(10-9-14(2)11-18)12-15-7-5-4-6-8-15/h4-8,14,16H,3,9-12H2,1-2H3/t14-,16-,18+/m1/s1
InChIKeyBAVCVJKQMMZMPZ-KYJSFNMBSA-N
MW285.39 g/mol
LogP3.74
Rot. Bonds5

About ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate

ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate (PubChem CID 58626985) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
PubChem CID58626985
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
SMILESCCOC(=O)[C@@H](C#N)[C@@]1(Cc2ccccc2)CC[C@@H](C)C1
InChIInChI=1S/C18H23NO2/c1-3-21-17(20)16(13-19)18(10-9-14(2)11-18)12-15-7-5-4-6-8-15/h4-8,14,16H,3,9-12H2,1-2H3/t14-,16-,18+/m1/s1
InChIKeyBAVCVJKQMMZMPZ-KYJSFNMBSA-N
XLogP3.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,3R)-1-benzyl-3-methylcyclopentyl]acetic acid
CID 58626987
ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
[(3R)-1-(isocyanatomethyl)-3-methylcyclopentyl]methylbenzene
CID 90964575
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate
CID 58909897
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 3-amino-4-phenyl-2-thiocyanatobutanoate
CID 159383508
ethyl 1-benzyl-4-cyano-2-methylpiperidine-4-carboxylate
CID 53395322
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid
CID 10042089

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate?
The IUPAC name of ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate (CID 58626985) is ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate.
What is the SMILES notation for ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate?
The canonical SMILES for ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate is CCOC(=O)[C@@H](C#N)[C@@]1(Cc2ccccc2)CC[C@@H](C)C1.
What is the InChIKey of ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate?
The InChIKey is BAVCVJKQMMZMPZ-KYJSFNMBSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-21-17(20)16(13-19)18(10-9-14(2)11-18)12-15-7-5-4-6-8-15/h4-8,14,16H,3,9-12H2,1-2H3/t14-,16-,18+/m1/s1.
What are the key properties of ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate?
ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate has a molecular weight of 285.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate is sourced from PubChem (CID 58626985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).