[2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C24H28FNO3 — CID 2422072

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
InChIInChI=1S/C24H28FNO3/c1-23(2,3)17-8-12-20(13-9-17)26-21(27)16-29-22(28)24(14-4-5-15-24)18-6-10-19(25)11-7-18/h6-13H,4-5,14-16H2,1-3H3,(H,26,27)
InChIKeyLXGIVVONYPCIAX-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.12
Rot. Bonds5

About [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2422072) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2422072
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
InChIInChI=1S/C24H28FNO3/c1-23(2,3)17-8-12-20(13-9-17)26-21(27)16-29-22(28)24(14-4-5-15-24)18-6-10-19(25)11-7-18/h6-13H,4-5,14-16H2,1-3H3,(H,26,27)
InChIKeyLXGIVVONYPCIAX-UHFFFAOYSA-N
XLogP5.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2417695
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2355135
[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866395
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611557
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55532600
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866428
[2-(3-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866415
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866426
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46790871
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55532301

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 2422072) is [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is CC(C)(C)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is LXGIVVONYPCIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-23(2,3)17-8-12-20(13-9-17)26-21(27)16-29-22(28)24(14-4-5-15-24)18-6-10-19(25)11-7-18/h6-13H,4-5,14-16H2,1-3H3,(H,26,27).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2422072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).