1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione

C18H21NO2 — CID 56714153

IUPAC1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione
SMILESC=CCC1(CC=C)CCCN1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-3-11-18(12-4-2)13-8-14-19(18)17(21)16(20)15-9-6-5-7-10-15/h3-7,9-10H,1-2,8,11-14H2
InChIKeyVATPPMIITZSUOF-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.38
Rot. Bonds6

About 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione

1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione (PubChem CID 56714153) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione
PubChem CID56714153
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione
SMILESC=CCC1(CC=C)CCCN1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-3-11-18(12-4-2)13-8-14-19(18)17(21)16(20)15-9-6-5-7-10-15/h3-7,9-10H,1-2,8,11-14H2
InChIKeyVATPPMIITZSUOF-UHFFFAOYSA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione (CID 56714153) is 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione is C=CCC1(CC=C)CCCN1C(=O)C(=O)c1ccccc1.
What is the InChIKey of 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
The InChIKey is VATPPMIITZSUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-11-18(12-4-2)13-8-14-19(18)17(21)16(20)15-9-6-5-7-10-15/h3-7,9-10H,1-2,8,11-14H2.
What are the key properties of 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione?
1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione has a molecular weight of 283.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 56714153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).