[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C21H24N2O4 — CID 7978067

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCc1cc(C(=O)COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(C)n1C(C)C
InChIInChI=1S/C21H24N2O4/c1-13(2)23-14(3)10-19(15(23)4)20(24)12-26-21(25)16(5)27-18-8-6-17(11-22)7-9-18/h6-10,13,16H,12H2,1-5H3/t16-/m1/s1
InChIKeyHSGTUUMMJXEBOE-MRXNPFEDSA-N
MW368.43 g/mol
LogP3.75
Rot. Bonds7

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 7978067) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID7978067
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESCc1cc(C(=O)COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(C)n1C(C)C
InChIInChI=1S/C21H24N2O4/c1-13(2)23-14(3)10-19(15(23)4)20(24)12-26-21(25)16(5)27-18-8-6-17(11-22)7-9-18/h6-10,13,16H,12H2,1-5H3/t16-/m1/s1
InChIKeyHSGTUUMMJXEBOE-MRXNPFEDSA-N
XLogP3.75
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 47003917
[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 40617317
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(4-phenoxyphenoxy)ethanone
CID 110656150
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984058
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487246
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 7978067) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is Cc1cc(C(=O)COC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c(C)n1C(C)C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is HSGTUUMMJXEBOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13(2)23-14(3)10-19(15(23)4)20(24)12-26-21(25)16(5)27-18-8-6-17(11-22)7-9-18/h6-10,13,16H,12H2,1-5H3/t16-/m1/s1.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 368.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7978067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).