methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate

C20H18O4 — CID 166445620

IUPACmethyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@H]1[C@@H](C(=O)c2ccccc2C)[C@@H]1c1ccccc1
InChIInChI=1S/C20H18O4/c1-12-8-6-7-11-14(12)18(21)16-15(13-9-4-3-5-10-13)17(16)19(22)20(23)24-2/h3-11,15-17H,1-2H3/t15-,16-,17+/m0/s1
InChIKeyBFQLPUAXUWDKNT-YESZJQIVSA-N
MW322.36 g/mol
LogP2.95
Rot. Bonds5

About methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate

methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate (PubChem CID 166445620) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate
PubChem CID166445620
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namemethyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@H]1[C@@H](C(=O)c2ccccc2C)[C@@H]1c1ccccc1
InChIInChI=1S/C20H18O4/c1-12-8-6-7-11-14(12)18(21)16-15(13-9-4-3-5-10-13)17(16)19(22)20(23)24-2/h3-11,15-17H,1-2H3/t15-,16-,17+/m0/s1
InChIKeyBFQLPUAXUWDKNT-YESZJQIVSA-N
XLogP2.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
CID 94036635
methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate
CID 89174791
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
(E)-3-methoxycarbonyl-4-(2-methylphenyl)pent-3-enoic acid
CID 168848907
ethane;methane;methyl 2-methylbenzoate
CID 168902289
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
methyl (2E,4Z)-4-chloro-2-(2-methylphenyl)hepta-2,4-dienoate
CID 143058962
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
trans-(2R,4R)-3-(2-methylphenoxy)carbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 7375093
2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 83481885

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate?
The IUPAC name of methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate (CID 166445620) is methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate is COC(=O)C(=O)[C@H]1[C@@H](C(=O)c2ccccc2C)[C@@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate?
The InChIKey is BFQLPUAXUWDKNT-YESZJQIVSA-N. The full InChI is InChI=1S/C20H18O4/c1-12-8-6-7-11-14(12)18(21)16-15(13-9-4-3-5-10-13)17(16)19(22)20(23)24-2/h3-11,15-17H,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate?
methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate has a molecular weight of 322.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,3S)-2-(2-methylbenzoyl)-3-phenylcyclopropyl]-2-oxoacetate is sourced from PubChem (CID 166445620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).