2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine

C16H23NO — CID 15920820

IUPAC2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine
SMILESCOC(CC1(c2ccccc2)CCCN1)=C(C)C
InChIInChI=1S/C16H23NO/c1-13(2)15(18-3)12-16(10-7-11-17-16)14-8-5-4-6-9-14/h4-6,8-9,17H,7,10-12H2,1-3H3
InChIKeyDLTDBDMESWOYSQ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.60
Rot. Bonds4

About 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine

2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine (PubChem CID 15920820) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine.

Molecular Properties

Compound Name2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine
PubChem CID15920820
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine
SMILESCOC(CC1(c2ccccc2)CCCN1)=C(C)C
InChIInChI=1S/C16H23NO/c1-13(2)15(18-3)12-16(10-7-11-17-16)14-8-5-4-6-9-14/h4-6,8-9,17H,7,10-12H2,1-3H3
InChIKeyDLTDBDMESWOYSQ-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine?
The IUPAC name of 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine (CID 15920820) is 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine.
What is the SMILES notation for 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine?
The canonical SMILES for 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine is COC(CC1(c2ccccc2)CCCN1)=C(C)C.
What is the InChIKey of 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine?
The InChIKey is DLTDBDMESWOYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-13(2)15(18-3)12-16(10-7-11-17-16)14-8-5-4-6-9-14/h4-6,8-9,17H,7,10-12H2,1-3H3.
What are the key properties of 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine?
2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine has a molecular weight of 245.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-3-methylbut-2-enyl)-2-phenylpyrrolidine is sourced from PubChem (CID 15920820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).