methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate

C16H22N2O2 — CID 11054882

IUPACmethyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate
SMILESCOC(=O)CCC1CCN(C)/C1=N\Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-18-11-10-14(8-9-15(19)20-2)16(18)17-12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/b17-16-
InChIKeyABHWQRGDRQRMDV-MSUUIHNZSA-N
MW274.36 g/mol
LogP2.49
Rot. Bonds5

About methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate

methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate (PubChem CID 11054882) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate
PubChem CID11054882
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate
SMILESCOC(=O)CCC1CCN(C)/C1=N\Cc1ccccc1
InChIInChI=1S/C16H22N2O2/c1-18-11-10-14(8-9-15(19)20-2)16(18)17-12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/b17-16-
InChIKeyABHWQRGDRQRMDV-MSUUIHNZSA-N
XLogP2.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate?
The IUPAC name of methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate (CID 11054882) is methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate is COC(=O)CCC1CCN(C)/C1=N\Cc1ccccc1.
What is the InChIKey of methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate?
The InChIKey is ABHWQRGDRQRMDV-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18-11-10-14(8-9-15(19)20-2)16(18)17-12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/b17-16-.
What are the key properties of methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate?
methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate has a molecular weight of 274.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzylimino-1-methylpyrrolidin-3-yl)propanoate is sourced from PubChem (CID 11054882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).