benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C21H24N2O2 — CID 134869575

IUPACbenzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)c1C
InChIInChI=1S/C21H24N2O2/c1-13-11-22-18(14(13)2)10-19-15(3)16(4)20(23-19)21(24)25-12-17-8-6-5-7-9-17/h5-9,11,22-23H,10,12H2,1-4H3
InChIKeyCJRCLJWKYLGJHL-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.52
Rot. Bonds5

About benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 134869575) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID134869575
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Namebenzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)c1C
InChIInChI=1S/C21H24N2O2/c1-13-11-22-18(14(13)2)10-19-15(3)16(4)20(23-19)21(24)25-12-17-8-6-5-7-9-17/h5-9,11,22-23H,10,12H2,1-4H3
InChIKeyCJRCLJWKYLGJHL-UHFFFAOYSA-N
XLogP4.52
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Nbbcc
CID 128618
Ethyl 2-methyl-4-phenyl-1h-pyrrole-3-carboxylate
CID 230431
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
CID 229260
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834
Methyl 5-phenyl-1H-pyrrole-2-carboxylate
CID 11217902
ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate
CID 146020611
ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
CID 2526776
Ethyl 3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 11064294

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 134869575) is benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is Cc1c[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C)c1C.
What is the InChIKey of benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CJRCLJWKYLGJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-13-11-22-18(14(13)2)10-19-15(3)16(4)20(23-19)21(24)25-12-17-8-6-5-7-9-17/h5-9,11,22-23H,10,12H2,1-4H3.
What are the key properties of benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(3,4-dimethyl-1H-pyrrol-2-yl)methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 134869575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).