benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate

C56H65N7O8 — CID 159645265

IUPACbenzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)C(=O)c1ccc[nH]1.CCOC(=O)c1[nH]c(C)cc1C.Cc1cc(C)c(C(=O)OCc2ccccc2)[nH]1.O=C(NCc1ccccc1)c1ccc[nH]1.O=C(OCc1ccccc1)c1ccc[nH]1
InChIInChI=1S/C14H15NO2.C12H12N2O.C12H11NO2.C9H14N2O.C9H13NO2/c1-10-8-11(2)15-13(10)14(16)17-9-12-6-4-3-5-7-12;15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10;14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-3-11(4-2)9(12)8-6-5-7-10-8;1-4-12-9(11)8-6(2)5-7(3)10-8/h3-8,15H,9H2,1-2H3;1-8,13H,9H2,(H,14,15);1-8,13H,9H2;5-7,10H,3-4H2,1-2H3;5,10H,4H2,1-3H3
InChIKeyMQWLBUYFGAWYMV-UHFFFAOYSA-N
MW964.18 g/mol
LogP10.61
Rot. Bonds14

About benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate

benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 159645265) has the molecular formula C56H65N7O8 and a molecular weight of 964.18 g/mol. Its IUPAC name is benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID159645265
Molecular FormulaC56H65N7O8
Molecular Weight964.18 g/mol
Exact Mass963.49
IUPAC Namebenzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)C(=O)c1ccc[nH]1.CCOC(=O)c1[nH]c(C)cc1C.Cc1cc(C)c(C(=O)OCc2ccccc2)[nH]1.O=C(NCc1ccccc1)c1ccc[nH]1.O=C(OCc1ccccc1)c1ccc[nH]1
InChIInChI=1S/C14H15NO2.C12H12N2O.C12H11NO2.C9H14N2O.C9H13NO2/c1-10-8-11(2)15-13(10)14(16)17-9-12-6-4-3-5-7-12;15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10;14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-3-11(4-2)9(12)8-6-5-7-10-8;1-4-12-9(11)8-6(2)5-7(3)10-8/h3-8,15H,9H2,1-2H3;1-8,13H,9H2,(H,14,15);1-8,13H,9H2;5-7,10H,3-4H2,1-2H3;5,10H,4H2,1-3H3
InChIKeyMQWLBUYFGAWYMV-UHFFFAOYSA-N
XLogP10.61
TPSA207.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.18
LogP ≤ 510.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 159645265) is benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)C(=O)c1ccc[nH]1.CCOC(=O)c1[nH]c(C)cc1C.Cc1cc(C)c(C(=O)OCc2ccccc2)[nH]1.O=C(NCc1ccccc1)c1ccc[nH]1.O=C(OCc1ccccc1)c1ccc[nH]1.
What is the InChIKey of benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MQWLBUYFGAWYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C12H12N2O.C12H11NO2.C9H14N2O.C9H13NO2/c1-10-8-11(2)15-13(10)14(16)17-9-12-6-4-3-5-7-12;15-12(11-7-4-8-13-11)14-9-10-5-2-1-3-6-10;14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10;1-3-11(4-2)9(12)8-6-5-7-10-8;1-4-12-9(11)8-6(2)5-7(3)10-8/h3-8,15H,9H2,1-2H3;1-8,13H,9H2,(H,14,15);1-8,13H,9H2;5-7,10H,3-4H2,1-2H3;5,10H,4H2,1-3H3.
What are the key properties of benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 964.18 g/mol, XLogP of 10.61, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate;N-benzyl-1H-pyrrole-2-carboxamide;benzyl 1H-pyrrole-2-carboxylate;N,N-diethyl-1H-pyrrole-2-carboxamide;ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159645265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).