[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate

C18H21NO4 — CID 7855476

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C18H21NO4/c1-18(2,3)13-6-8-14(9-7-13)22-12-17(21)23-11-16(20)15-5-4-10-19-15/h4-10,19H,11-12H2,1-3H3
InChIKeySVUIMDPNZYRMBN-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.12
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 7855476) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate
PubChem CID7855476
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate
SMILESCC(C)(C)c1ccc(OCC(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C18H21NO4/c1-18(2,3)13-6-8-14(9-7-13)22-12-17(21)23-11-16(20)15-5-4-10-19-15/h4-10,19H,11-12H2,1-3H3
InChIKeySVUIMDPNZYRMBN-UHFFFAOYSA-N
XLogP3.12
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854462
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 40621307
2-(4-chloro-3-methylphenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 5124662
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855454
2-(4-tert-butylphenoxy)acetyl chloride
CID 611195
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855530
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 9328058
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 9328128
N-methyl-N-[4-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]phenyl]benzenesulfonamide
CID 4825814
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-tert-butylphenoxy)acetate
CID 9328142
3-methylbut-2-enyl 2-[4-[2-[4-[2-(3-methylbut-2-enoxy)-2-oxoethoxy]phenyl]propan-2-yl]phenoxy]acetate
CID 54224105

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate (CID 7855476) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate is CC(C)(C)c1ccc(OCC(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is SVUIMDPNZYRMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)13-6-8-14(9-7-13)22-12-17(21)23-11-16(20)15-5-4-10-19-15/h4-10,19H,11-12H2,1-3H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 315.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 7855476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).