ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate

C18H24O3 — CID 134946670

IUPACethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C18H24O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3/t16-/m1/s1
InChIKeyBNRAJKFLUWSXHT-MRXNPFEDSA-N
MW288.39 g/mol
LogP3.56
Rot. Bonds6

About ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate

ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate (PubChem CID 134946670) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
PubChem CID134946670
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Nameethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C18H24O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3/t16-/m1/s1
InChIKeyBNRAJKFLUWSXHT-MRXNPFEDSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cyclohexyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 164553053
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-amino-1-cyclooctyl-3-phenylpropan-1-one
CID 139435291
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
CID 102486430
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 3-cyclohexyl-3-oxo-2-phenylselanylpropanoate
CID 102375882
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl 3-cyclobutyl-2-[(5,6-dichloro-3-pyridinyl)methyl]-3-oxopropanoate
CID 87386275
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
ethyl 3-cyclopentyl-2-[(3-methylsulfanyl-1,2,4-triazin-6-yl)methyl]-3-oxopropanoate
CID 130422190

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate?
The IUPAC name of ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate (CID 134946670) is ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate.
What is the SMILES notation for ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate?
The canonical SMILES for ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate is CCOC(=O)[C@H](Cc1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate?
The InChIKey is BNRAJKFLUWSXHT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24O3/c1-2-21-18(20)16(13-14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate?
ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate has a molecular weight of 288.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate is sourced from PubChem (CID 134946670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).