[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

C21H29NO3 — CID 9065641

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C21H29NO3/c1-14(2)17-10-7-11-18(15(3)4)21(17)22-19(23)13-25-20(24)12-16-8-5-6-9-16/h5,7-8,10-11,14-16H,6,9,12-13H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeyJLXBIEBKWPXKHR-MRXNPFEDSA-N
MW343.47 g/mol
LogP4.77
Rot. Bonds7

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (PubChem CID 9065641) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
PubChem CID9065641
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C[C@@H]1C=CCC1
InChIInChI=1S/C21H29NO3/c1-14(2)17-10-7-11-18(15(3)4)21(17)22-19(23)13-25-20(24)12-16-8-5-6-9-16/h5,7-8,10-11,14-16H,6,9,12-13H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeyJLXBIEBKWPXKHR-MRXNPFEDSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.77
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

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 42968314
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 8580413
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065484
[2-(4-chloroanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065493
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066128
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-ethoxyacetate
CID 2563965
methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 9065797
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065430
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065461
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065405
[2-(2-nitroanilino)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065578

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate (CID 9065641) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)C[C@@H]1C=CCC1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
The InChIKey is JLXBIEBKWPXKHR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29NO3/c1-14(2)17-10-7-11-18(15(3)4)21(17)22-19(23)13-25-20(24)12-16-8-5-6-9-16/h5,7-8,10-11,14-16H,6,9,12-13H2,1-4H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate has a molecular weight of 343.47 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 9065641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).