[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C18H23NO3 — CID 8999472

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)C[C@H]2C=CCC2)c1
InChIInChI=1S/C18H23NO3/c1-12-8-9-13(2)16(10-12)19-18(21)14(3)22-17(20)11-15-6-4-5-7-15/h4,6,8-10,14-15H,5,7,11H2,1-3H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyWMXYBTKXLKYMPY-GJZGRUSLSA-N
MW301.39 g/mol
LogP3.53
Rot. Bonds5

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 8999472) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID8999472
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)C[C@H]2C=CCC2)c1
InChIInChI=1S/C18H23NO3/c1-12-8-9-13(2)16(10-12)19-18(21)14(3)22-17(20)11-15-6-4-5-7-15/h4,6,8-10,14-15H,5,7,11H2,1-3H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyWMXYBTKXLKYMPY-GJZGRUSLSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999485
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065612
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999571
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999464
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066003
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999622
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065898
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065629
2-[(1R)-cyclopent-2-en-1-yl]-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 9319185
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065896
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066053

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 8999472) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)C[C@H]2C=CCC2)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is WMXYBTKXLKYMPY-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-8-9-13(2)16(10-12)19-18(21)14(3)22-17(20)11-15-6-4-5-7-15/h4,6,8-10,14-15H,5,7,11H2,1-3H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 301.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 8999472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).