[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

C17H21NO4 — CID 9066003

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C17H21NO4/c1-12(22-16(19)11-13-7-3-4-8-13)17(20)18-14-9-5-6-10-15(14)21-2/h3,5-7,9-10,12-13H,4,8,11H2,1-2H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyAJRGYAVLLLUZOB-QWHCGFSZSA-N
MW303.36 g/mol
LogP2.92
Rot. Bonds6

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (PubChem CID 9066003) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
PubChem CID9066003
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C17H21NO4/c1-12(22-16(19)11-13-7-3-4-8-13)17(20)18-14-9-5-6-10-15(14)21-2/h3,5-7,9-10,12-13H,4,8,11H2,1-2H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyAJRGYAVLLLUZOB-QWHCGFSZSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999464
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999571
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999485
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999472
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065612
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065629
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065898
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065814
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
[(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-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (CID 9066003) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is COc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1C=CCC1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The InChIKey is AJRGYAVLLLUZOB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(22-16(19)11-13-7-3-4-8-13)17(20)18-14-9-5-6-10-15(14)21-2/h3,5-7,9-10,12-13H,4,8,11H2,1-2H3,(H,18,20)/t12-,13+/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate has a molecular weight of 303.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9066003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).