benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C21H24N2O3 — CID 7652159

IUPACbenzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC[C@@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C21H24N2O3/c1-15-10-19(17(3)23(15)16(2)13-25-4)11-20(12-22)21(24)26-14-18-8-6-5-7-9-18/h5-11,16H,13-14H2,1-4H3/b20-11+/t16-/m1/s1
InChIKeyNQLFRMJUUZVKRN-MBTVCVBTSA-N
MW352.43 g/mol
LogP3.96
Rot. Bonds7

About benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate

benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7652159) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7652159
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namebenzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOC[C@@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C21H24N2O3/c1-15-10-19(17(3)23(15)16(2)13-25-4)11-20(12-22)21(24)26-14-18-8-6-5-7-9-18/h5-11,16H,13-14H2,1-4H3/b20-11+/t16-/m1/s1
InChIKeyNQLFRMJUUZVKRN-MBTVCVBTSA-N
XLogP3.96
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate with MolForge

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Related Compounds

phenacyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652228
naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652036
[2-(dimethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7651995
[2-(2,4-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652110
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652029
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652107
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652103
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769619
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949034
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8949049
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7652159) is benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COC[C@@H](C)n1c(C)cc(/C=C(\C#N)C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is NQLFRMJUUZVKRN-MBTVCVBTSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-10-19(17(3)23(15)16(2)13-25-4)11-20(12-22)21(24)26-14-18-8-6-5-7-9-18/h5-11,16H,13-14H2,1-4H3/b20-11+/t16-/m1/s1.
What are the key properties of benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 352.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7652159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).