methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate

C14H17NO2 — CID 13115063

IUPACmethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)CC1
InChIInChI=1S/C14H17NO2/c1-11-13(14(16)17-2)8-9-15(11)10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyIYHFFDAWKHGJFJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.34
Rot. Bonds3

About methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate

methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate (PubChem CID 13115063) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
PubChem CID13115063
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)CC1
InChIInChI=1S/C14H17NO2/c1-11-13(14(16)17-2)8-9-15(11)10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3
InChIKeyIYHFFDAWKHGJFJ-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl (4Z)-4-benzylidene-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5340272
Methyl 3-benzyl-4-methyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
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1-Benzyl-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid ethyl ester
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(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one
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methyl (E)-3-(1-benzyl-4-oxo-2,3-dihydropyridin-5-yl)prop-2-enoate
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Ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate
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Methyl 1-benzylpiperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate?
The IUPAC name of methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate (CID 13115063) is methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate?
The InChIKey is IYHFFDAWKHGJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-13(14(16)17-2)8-9-15(11)10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3.
What are the key properties of methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate?
methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 13115063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).