ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate

C17H22N2O2 — CID 7084943

IUPACethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(N)cc1)n1c(C)ccc1C
InChIInChI=1S/C17H22N2O2/c1-4-21-17(20)11-16(14-7-9-15(18)10-8-14)19-12(2)5-6-13(19)3/h5-10,16H,4,11,18H2,1-3H3/t16-/m1/s1
InChIKeyRGSGKYLEGHZUBS-MRXNPFEDSA-N
MW286.38 g/mol
LogP3.23
Rot. Bonds5

About ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate

ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate (PubChem CID 7084943) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
PubChem CID7084943
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(N)cc1)n1c(C)ccc1C
InChIInChI=1S/C17H22N2O2/c1-4-21-17(20)11-16(14-7-9-15(18)10-8-14)19-12(2)5-6-13(19)3/h5-10,16H,4,11,18H2,1-3H3/t16-/m1/s1
InChIKeyRGSGKYLEGHZUBS-MRXNPFEDSA-N
XLogP3.23
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 3822568
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 3524598
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
CID 97296459
ethyl (2R)-2-(4-aminophenyl)hexanoate
CID 124565457
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
ethyl 4-(4-aminophenyl)sulfanyl-3-hydroxybutanoate
CID 82776433
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate
CID 104502527

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate?
The IUPAC name of ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate (CID 7084943) is ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate is CCOC(=O)C[C@H](c1ccc(N)cc1)n1c(C)ccc1C.
What is the InChIKey of ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate?
The InChIKey is RGSGKYLEGHZUBS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-21-17(20)11-16(14-7-9-15(18)10-8-14)19-12(2)5-6-13(19)3/h5-10,16H,4,11,18H2,1-3H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate?
ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate has a molecular weight of 286.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate is sourced from PubChem (CID 7084943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).