2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one

C16H22N2O — CID 66396772

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCC1Cc2ccccc21)C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O/c1-12(16(19)18-8-4-5-9-18)17-11-14-10-13-6-2-3-7-15(13)14/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3
InChIKeyXLRPTFRUPHGGAR-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.93
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 66396772) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID66396772
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCC1Cc2ccccc21)C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O/c1-12(16(19)18-8-4-5-9-18)17-11-14-10-13-6-2-3-7-15(13)14/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3
InChIKeyXLRPTFRUPHGGAR-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 66395436
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidine-1-carboxamide
CID 113225865
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-tert-butylpropanamide
CID 66396184
tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
CID 66396773
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-phenylpropanamide
CID 66395417
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-pentan-3-ylpropanamide
CID 66396391
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(propan-2-ylamino)propanamide
CID 60852367
2-(2,3-dihydro-1H-inden-1-ylamino)-1-piperidin-1-ylpropan-1-one
CID 43411283
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 86802772

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one (CID 66396772) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one is CC(NCC1Cc2ccccc21)C(=O)N1CCCC1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is XLRPTFRUPHGGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(16(19)18-8-4-5-9-18)17-11-14-10-13-6-2-3-7-15(13)14/h2-3,6-7,12,14,17H,4-5,8-11H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 258.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 66396772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).