3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

C21H30N2O2 — CID 84598997

IUPAC3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
SMILESCC1(C)C(NC2CCN(CCCc3ccccc3)C2=O)C2CCOC21
InChIInChI=1S/C21H30N2O2/c1-21(2)18(16-11-14-25-19(16)21)22-17-10-13-23(20(17)24)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-19,22H,6,9-14H2,1-2H3
InChIKeyMESKWGARZPHVJP-UHFFFAOYSA-N
MW342.48 g/mol
LogP2.62
Rot. Bonds6

About 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one (PubChem CID 84598997) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
PubChem CID84598997
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
SMILESCC1(C)C(NC2CCN(CCCc3ccccc3)C2=O)C2CCOC21
InChIInChI=1S/C21H30N2O2/c1-21(2)18(16-11-14-25-19(16)21)22-17-10-13-23(20(17)24)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-19,22H,6,9-14H2,1-2H3
InChIKeyMESKWGARZPHVJP-UHFFFAOYSA-N
XLogP2.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one?
The IUPAC name of 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one (CID 84598997) is 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one is CC1(C)C(NC2CCN(CCCc3ccccc3)C2=O)C2CCOC21.
What is the InChIKey of 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one?
The InChIKey is MESKWGARZPHVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-21(2)18(16-11-14-25-19(16)21)22-17-10-13-23(20(17)24)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-19,22H,6,9-14H2,1-2H3.
What are the key properties of 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one?
3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one has a molecular weight of 342.48 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 84598997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).