trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C21H23NO3 — CID 11921020

IUPACtrans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H]2C[C@@H]2C)c2ccccc2)c1
InChIInChI=1S/C21H23NO3/c1-13-9-10-14(2)18(11-13)22-20(23)19(16-7-5-4-6-8-16)25-21(24)17-12-15(17)3/h4-11,15,17,19H,12H2,1-3H3,(H,22,23)/t15-,17-,19+/m0/s1
InChIKeyIFZGRHIPIXWJBD-VDZJLULYSA-N
MW337.42 g/mol
LogP4.18
Rot. Bonds5

About trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 11921020) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID11921020
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nametrans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H]2C[C@@H]2C)c2ccccc2)c1
InChIInChI=1S/C21H23NO3/c1-13-9-10-14(2)18(11-13)22-20(23)19(16-7-5-4-6-8-16)25-21(24)17-12-15(17)3/h4-11,15,17,19H,12H2,1-3H3,(H,22,23)/t15-,17-,19+/m0/s1
InChIKeyIFZGRHIPIXWJBD-VDZJLULYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019572
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861454
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778947
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2-methylphenoxy)acetate
CID 7767655

Frequently Asked Questions

What is the IUPAC name of trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 11921020) is trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H]2C[C@@H]2C)c2ccccc2)c1.
What is the InChIKey of trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is IFZGRHIPIXWJBD-VDZJLULYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13-9-10-14(2)18(11-13)22-20(23)19(16-7-5-4-6-8-16)25-21(24)17-12-15(17)3/h4-11,15,17,19H,12H2,1-3H3,(H,22,23)/t15-,17-,19+/m0/s1.
What are the key properties of trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 11921020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).