methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate

C18H21NO5 — CID 9065797

IUPACmethyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)C[C@H]2C=CCC2)c1
InChIInChI=1S/C18H21NO5/c1-12-7-8-14(18(22)23-2)10-15(12)19-16(20)11-24-17(21)9-13-5-3-4-6-13/h3,5,7-8,10,13H,4,6,9,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyZPAWWBVTEPMEIJ-ZDUSSCGKSA-N
MW331.37 g/mol
LogP2.62
Rot. Bonds6

About methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 9065797) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID9065797
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)C[C@H]2C=CCC2)c1
InChIInChI=1S/C18H21NO5/c1-12-7-8-14(18(22)23-2)10-15(12)19-16(20)11-24-17(21)9-13-5-3-4-6-13/h3,5,7-8,10,13H,4,6,9,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyZPAWWBVTEPMEIJ-ZDUSSCGKSA-N
XLogP2.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065712
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065495
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
methyl 4-[[[2-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]methyl]benzoate
CID 9065473
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065405
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065392
methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7906677
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065461
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065488
methyl 4-methyl-3-[[2-(4-methylpentanoyloxy)acetyl]amino]benzoate
CID 7848077
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065420

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate (CID 9065797) is methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)C[C@H]2C=CCC2)c1.
What is the InChIKey of methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is ZPAWWBVTEPMEIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12-7-8-14(18(22)23-2)10-15(12)19-16(20)11-24-17(21)9-13-5-3-4-6-13/h3,5,7-8,10,13H,4,6,9,11H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 331.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9065797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).