4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate

C19H24N2O4 — CID 91009183

IUPAC4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate
SMILESCOC(=O)C(c1cccc(N)c1)C(C(=O)OC(C)(C)C)c1ccc[nH]1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)25-18(23)16(14-9-6-10-21-14)15(17(22)24-4)12-7-5-8-13(20)11-12/h5-11,15-16,21H,20H2,1-4H3
InChIKeyQAAUFRXTICTIAT-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.98
Rot. Bonds5

About 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate

4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate (PubChem CID 91009183) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate
PubChem CID91009183
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate
SMILESCOC(=O)C(c1cccc(N)c1)C(C(=O)OC(C)(C)C)c1ccc[nH]1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)25-18(23)16(14-9-6-10-21-14)15(17(22)24-4)12-7-5-8-13(20)11-12/h5-11,15-16,21H,20H2,1-4H3
InChIKeyQAAUFRXTICTIAT-UHFFFAOYSA-N
XLogP2.98
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74420495
methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124667920
methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171865398
methyl 2-hydroxy-2-(1H-pyrrol-2-yl)acetate
CID 83528987
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
CID 174449308
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
CID 106591886
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 91095888
methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate
CID 171240203
3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate
CID 10016938
methyl N-[1-(3-aminophenyl)ethyl]-N-methylcarbamate
CID 43551139
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate (CID 91009183) is 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate is COC(=O)C(c1cccc(N)c1)C(C(=O)OC(C)(C)C)c1ccc[nH]1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate?
The InChIKey is QAAUFRXTICTIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-19(2,3)25-18(23)16(14-9-6-10-21-14)15(17(22)24-4)12-7-5-8-13(20)11-12/h5-11,15-16,21H,20H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate?
4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate has a molecular weight of 344.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate is sourced from PubChem (CID 91009183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).