1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid

C23H29NO2 — CID 163270883

IUPAC1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid
SMILESC=C(CC)c1ccc(Cc2ccccc2)cc1.CC1CNC(C(=O)O)C1
InChIInChI=1S/C17H18.C6H11NO2/c1-3-14(2)17-11-9-16(10-12-17)13-15-7-5-4-6-8-15;1-4-2-5(6(8)9)7-3-4/h4-12H,2-3,13H2,1H3;4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyZRHWSBNKSVIVPS-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.77
Rot. Bonds5

About 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid

1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid (PubChem CID 163270883) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid
PubChem CID163270883
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid
SMILESC=C(CC)c1ccc(Cc2ccccc2)cc1.CC1CNC(C(=O)O)C1
InChIInChI=1S/C17H18.C6H11NO2/c1-3-14(2)17-11-9-16(10-12-17)13-15-7-5-4-6-8-15;1-4-2-5(6(8)9)7-3-4/h4-12H,2-3,13H2,1H3;4-5,7H,2-3H2,1H3,(H,8,9)
InChIKeyZRHWSBNKSVIVPS-UHFFFAOYSA-N
XLogP4.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid (CID 163270883) is 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid is C=C(CC)c1ccc(Cc2ccccc2)cc1.CC1CNC(C(=O)O)C1.
What is the InChIKey of 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZRHWSBNKSVIVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18.C6H11NO2/c1-3-14(2)17-11-9-16(10-12-17)13-15-7-5-4-6-8-15;1-4-2-5(6(8)9)7-3-4/h4-12H,2-3,13H2,1H3;4-5,7H,2-3H2,1H3,(H,8,9).
What are the key properties of 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid?
1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 351.49 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-but-1-en-2-ylbenzene;4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163270883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).