[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

C16H18INO3 — CID 9065495

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C16H18INO3/c1-11-8-13(17)6-7-14(11)18-15(19)10-21-16(20)9-12-4-2-3-5-12/h2,4,6-8,12H,3,5,9-10H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyLRDSRYFFXBQTSK-GFCCVEGCSA-N
MW399.23 g/mol
LogP3.44
Rot. Bonds5

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065495) has the molecular formula C16H18INO3 and a molecular weight of 399.23 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
PubChem CID9065495
Molecular FormulaC16H18INO3
Molecular Weight399.23 g/mol
Exact Mass399.03
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C16H18INO3/c1-11-8-13(17)6-7-14(11)18-15(19)10-21-16(20)9-12-4-2-3-5-12/h2,4,6-8,12H,3,5,9-10H2,1H3,(H,18,19)/t12-/m1/s1
InChIKeyLRDSRYFFXBQTSK-GFCCVEGCSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 9065797
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065488
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065420
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065461
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065484
[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
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065712
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
2-(cyclopropylmethylamino)-N-(4-iodo-2-methylphenyl)acetamide
CID 54924927
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
[2-(4-chloroanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065493

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (CID 9065495) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is Cc1cc(I)ccc1NC(=O)COC(=O)C[C@@H]1C=CCC1.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The InChIKey is LRDSRYFFXBQTSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18INO3/c1-11-8-13(17)6-7-14(11)18-15(19)10-21-16(20)9-12-4-2-3-5-12/h2,4,6-8,12H,3,5,9-10H2,1H3,(H,18,19)/t12-/m1/s1.
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate has a molecular weight of 399.23 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).