cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C21H23NO4 — CID 8019572

IUPACcis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](OC(=O)[C@H]1C[C@H]1C)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-13-9-10-18(25-3)17(11-13)22-20(23)19(15-7-5-4-6-8-15)26-21(24)16-12-14(16)2/h4-11,14,16,19H,12H2,1-3H3,(H,22,23)/t14-,16+,19-/m1/s1
InChIKeyMHXLGEQJEDZCLL-SIXWZSSISA-N
MW353.42 g/mol
LogP3.88
Rot. Bonds6

About cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8019572) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8019572
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namecis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@H](OC(=O)[C@H]1C[C@H]1C)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-13-9-10-18(25-3)17(11-13)22-20(23)19(15-7-5-4-6-8-15)26-21(24)16-12-14(16)2/h4-11,14,16,19H,12H2,1-3H3,(H,22,23)/t14-,16+,19-/m1/s1
InChIKeyMHXLGEQJEDZCLL-SIXWZSSISA-N
XLogP3.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methyl-2-phenylpropanoate
CID 7984559
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 8015324
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722308
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 2507805
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3,3-dimethylbutanoate
CID 7950653
(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120685
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791749
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065629
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenoxy)propanoate
CID 46603193

Frequently Asked Questions

What is the IUPAC name of cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 8019572) is cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is COc1ccc(C)cc1NC(=O)[C@H](OC(=O)[C@H]1C[C@H]1C)c1ccccc1.
What is the InChIKey of cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is MHXLGEQJEDZCLL-SIXWZSSISA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-9-10-18(25-3)17(11-13)22-20(23)19(15-7-5-4-6-8-15)26-21(24)16-12-14(16)2/h4-11,14,16,19H,12H2,1-3H3,(H,22,23)/t14-,16+,19-/m1/s1.
What are the key properties of cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8019572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).