1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one

C16H28N2O2 — CID 64863436

IUPAC1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one
SMILESCC(CN1CCCC1=O)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C16H28N2O2/c1-11(10-18-8-4-7-13(18)19)17-14-12-6-5-9-20-15(12)16(14,2)3/h11-12,14-15,17H,4-10H2,1-3H3
InChIKeyQIMLMGRRDRWOJU-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.79
Rot. Bonds4

About 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one

1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 64863436) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one
PubChem CID64863436
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one
SMILESCC(CN1CCCC1=O)NC1C2CCCOC2C1(C)C
InChIInChI=1S/C16H28N2O2/c1-11(10-18-8-4-7-13(18)19)17-14-12-6-5-9-20-15(12)16(14,2)3/h11-12,14-15,17H,4-10H2,1-3H3
InChIKeyQIMLMGRRDRWOJU-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one (CID 64863436) is 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one is CC(CN1CCCC1=O)NC1C2CCCOC2C1(C)C.
What is the InChIKey of 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is QIMLMGRRDRWOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-11(10-18-8-4-7-13(18)19)17-14-12-6-5-9-20-15(12)16(14,2)3/h11-12,14-15,17H,4-10H2,1-3H3.
What are the key properties of 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one?
1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 280.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 64863436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).