[2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate

C18H25NO3 — CID 4626485

IUPAC[2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)C2CCCC2)cc1
InChIInChI=1S/C18H25NO3/c1-3-13(2)14-8-10-16(11-9-14)19-17(20)12-22-18(21)15-6-4-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3,(H,19,20)
InChIKeySWJOOBQHGDBMDP-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.87
Rot. Bonds6

About [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate

[2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate (PubChem CID 4626485) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate
PubChem CID4626485
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate
SMILESCCC(C)c1ccc(NC(=O)COC(=O)C2CCCC2)cc1
InChIInChI=1S/C18H25NO3/c1-3-13(2)14-8-10-16(11-9-14)19-17(20)12-22-18(21)15-6-4-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3,(H,19,20)
InChIKeySWJOOBQHGDBMDP-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-Fluorophenyl)carbamoyl]methyl 3-cyclopentylpropanoate
CID 2338160
Oxanilic acid, 4-methyl-, ethyl ester
CID 140391
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2-cyclopentylacetate
CID 2343268
[2-(4-Acetylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2380175
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 2416940
[2-(2,6-Dimethylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511118
[2-(2-Acetylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2511241
[2-(4-Carbamoylanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3576629
[2-(2-Fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4230491
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348741
[2-(3,4-Dimethylanilino)-2-oxoethyl] 1-[2-(tert-butylamino)-2-oxoethyl]cyclopentane-1-carboxylate
CID 4782550
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 8233956

Frequently Asked Questions

What is the IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate?
The IUPAC name of [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate (CID 4626485) is [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate.
What is the SMILES notation for [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate?
The canonical SMILES for [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate is CCC(C)c1ccc(NC(=O)COC(=O)C2CCCC2)cc1.
What is the InChIKey of [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate?
The InChIKey is SWJOOBQHGDBMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-13(2)14-8-10-16(11-9-14)19-17(20)12-22-18(21)15-6-4-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3,(H,19,20).
What are the key properties of [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate?
[2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butan-2-ylanilino)-2-oxoethyl] cyclopentanecarboxylate is sourced from PubChem (CID 4626485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).