methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate

C14H17NO2 — CID 5459686

IUPACmethyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1
InChIInChI=1S/C14H17NO2/c1-11-8-9-14(15-11,13(16)17-2)10-12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3/t11-,14+/m1/s1
InChIKeyNXSQLAAHCCOOMG-RISCZKNCSA-N
MW231.29 g/mol
LogP1.69
Rot. Bonds3

About methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate

methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate (PubChem CID 5459686) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate
PubChem CID5459686
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Namemethyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1
InChIInChI=1S/C14H17NO2/c1-11-8-9-14(15-11,13(16)17-2)10-12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3/t11-,14+/m1/s1
InChIKeyNXSQLAAHCCOOMG-RISCZKNCSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate?
The IUPAC name of methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate (CID 5459686) is methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate.
What is the SMILES notation for methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate?
The canonical SMILES for methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1.
What is the InChIKey of methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate?
The InChIKey is NXSQLAAHCCOOMG-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-8-9-14(15-11,13(16)17-2)10-12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate?
methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-5-benzyl-2-methyl-1,2-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 5459686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).