methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate

C16H17NO2 — CID 59170410

IUPACmethyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)n1Cc1ccccc1
InChIInChI=1S/C16H17NO2/c1-13-8-9-15(10-11-16(18)19-2)17(13)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b11-10+
InChIKeyLVRWQOWWKFCCOP-ZHACJKMWSA-N
MW255.32 g/mol
LogP3.03
Rot. Bonds4

About methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate

methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate (PubChem CID 59170410) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
PubChem CID59170410
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Namemethyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)n1Cc1ccccc1
InChIInChI=1S/C16H17NO2/c1-13-8-9-15(10-11-16(18)19-2)17(13)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b11-10+
InChIKeyLVRWQOWWKFCCOP-ZHACJKMWSA-N
XLogP3.03
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
CID 68545689
methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
CID 59170459
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
1-benzyl-2,5-dimethylpyrrole;ethane
CID 142383024
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate
CID 59926331
methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate
CID 146347449
methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 10589369
tert-butyl N-[(1-benzyl-5-methylpyrrol-2-yl)methyl]carbamate
CID 102041016
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-[(6R,7R)-7-(benzylamino)-6-(hydroxymethyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoate
CID 132580480

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate (CID 59170410) is methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate is COC(=O)/C=C/c1ccc(C)n1Cc1ccccc1.
What is the InChIKey of methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate?
The InChIKey is LVRWQOWWKFCCOP-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H17NO2/c1-13-8-9-15(10-11-16(18)19-2)17(13)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate?
methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate has a molecular weight of 255.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 59170410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).