amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate

C27H32N4O10 — CID 145068868

IUPACamino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate
SMILESCC(=O)n1cccc1C(=O)ON.COC(=O)/C=C/c1c[nH]c(C(=O)OC)c1.COC(=O)c1cccn1C(=O)C(C)C
InChIInChI=1S/C10H11NO4.C10H13NO3.C7H8N2O3/c1-14-9(12)4-3-7-5-8(11-6-7)10(13)15-2;1-7(2)9(12)11-6-4-5-8(11)10(13)14-3;1-5(10)9-4-2-3-6(9)7(11)12-8/h3-6,11H,1-2H3;4-7H,1-3H3;2-4H,8H2,1H3/b4-3+;;
InChIKeyJKTPYQBQCCTHMA-CZEFNJPISA-N
MW572.57 g/mol
LogP2.74
Rot. Bonds6

About amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate

amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate (PubChem CID 145068868) has the molecular formula C27H32N4O10 and a molecular weight of 572.57 g/mol. Its IUPAC name is amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameamino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate
PubChem CID145068868
Molecular FormulaC27H32N4O10
Molecular Weight572.57 g/mol
Exact Mass572.21
IUPAC Nameamino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate
SMILESCC(=O)n1cccc1C(=O)ON.COC(=O)/C=C/c1c[nH]c(C(=O)OC)c1.COC(=O)c1cccn1C(=O)C(C)C
InChIInChI=1S/C10H11NO4.C10H13NO3.C7H8N2O3/c1-14-9(12)4-3-7-5-8(11-6-7)10(13)15-2;1-7(2)9(12)11-6-4-5-8(11)10(13)14-3;1-5(10)9-4-2-3-6(9)7(11)12-8/h3-6,11H,1-2H3;4-7H,1-3H3;2-4H,8H2,1H3/b4-3+;;
InChIKeyJKTPYQBQCCTHMA-CZEFNJPISA-N
XLogP2.74
TPSA191.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate?
The IUPAC name of amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate (CID 145068868) is amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate.
What is the SMILES notation for amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate?
The canonical SMILES for amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate is CC(=O)n1cccc1C(=O)ON.COC(=O)/C=C/c1c[nH]c(C(=O)OC)c1.COC(=O)c1cccn1C(=O)C(C)C.
What is the InChIKey of amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate?
The InChIKey is JKTPYQBQCCTHMA-CZEFNJPISA-N. The full InChI is InChI=1S/C10H11NO4.C10H13NO3.C7H8N2O3/c1-14-9(12)4-3-7-5-8(11-6-7)10(13)15-2;1-7(2)9(12)11-6-4-5-8(11)10(13)14-3;1-5(10)9-4-2-3-6(9)7(11)12-8/h3-6,11H,1-2H3;4-7H,1-3H3;2-4H,8H2,1H3/b4-3+;;.
What are the key properties of amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate?
amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate has a molecular weight of 572.57 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for amino 1-acetylpyrrole-2-carboxylate;methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate;methyl 1-(2-methylpropanoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 145068868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).