methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate

C16H17ClO3 — CID 68881747

IUPACmethyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)C1CC2CC2C1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO3/c1-20-16(19)14(9-2-4-13(17)5-3-9)15(18)12-7-10-6-11(10)8-12/h2-5,10-12,14H,6-8H2,1H3
InChIKeyMQCKZIYPVMFXCR-UHFFFAOYSA-N
MW292.76 g/mol
LogP3.21
Rot. Bonds4

About methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate

methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate (PubChem CID 68881747) has the molecular formula C16H17ClO3 and a molecular weight of 292.76 g/mol. Its IUPAC name is methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate
PubChem CID68881747
Molecular FormulaC16H17ClO3
Molecular Weight292.76 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)C1CC2CC2C1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO3/c1-20-16(19)14(9-2-4-13(17)5-3-9)15(18)12-7-10-6-11(10)8-12/h2-5,10-12,14H,6-8H2,1H3
InChIKeyMQCKZIYPVMFXCR-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate with MolForge

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 81355346
N-[(1S)-1-(4-chlorophenyl)ethyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 81354766
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
methyl 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]propanoate
CID 60666904
methyl (2R)-2-(4-chlorophenyl)-2-cycloheptylacetate
CID 15317241
methyl 2-(4-chlorophenyl)-3-oxopropanoate
CID 54175582
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate (CID 68881747) is methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate is COC(=O)C(C(=O)C1CC2CC2C1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate?
The InChIKey is MQCKZIYPVMFXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3/c1-20-16(19)14(9-2-4-13(17)5-3-9)15(18)12-7-10-6-11(10)8-12/h2-5,10-12,14H,6-8H2,1H3.
What are the key properties of methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate?
methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate has a molecular weight of 292.76 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bicyclo[3.1.0]hexanyl)-2-(4-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 68881747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).