[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate

C21H23NO3 — CID 8587838

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H23NO3/c1-15(2)16-8-10-18(11-9-16)22-19(23)14-25-20(24)21(12-13-21)17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,22,23)
InChIKeyATNQEIRAXNCWMV-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.02
Rot. Bonds6

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 8587838) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID8587838
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H23NO3/c1-15(2)16-8-10-18(11-9-16)22-19(23)14-25-20(24)21(12-13-21)17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,22,23)
InChIKeyATNQEIRAXNCWMV-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588474
[2-(4-acetylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588587
[2-(4-methoxyanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8587986
(2-anilino-2-oxoethyl) 1-phenylcyclobutane-1-carboxylate
CID 27097179
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8951289
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-phenylcyclopropane-1-carboxylate
CID 2113866
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 27097419
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588492
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589533
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455392
[2-oxo-2-(1-phenylethylamino)ethyl] 1-phenylcyclopentane-1-carboxylate
CID 18075665
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate (CID 8587838) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate is CC(C)c1ccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is ATNQEIRAXNCWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15(2)16-8-10-18(11-9-16)22-19(23)14-25-20(24)21(12-13-21)17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 8587838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).