methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate

C15H21NO2 — CID 66417921

IUPACmethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
SMILESCOC(=O)C(NCC1Cc2ccccc21)C(C)C
InChIInChI=1S/C15H21NO2/c1-10(2)14(15(17)18-3)16-9-12-8-11-6-4-5-7-13(11)12/h4-7,10,12,14,16H,8-9H2,1-3H3
InChIKeyLZBHDAKNRGPBPA-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.11
Rot. Bonds5

About methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate

methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate (PubChem CID 66417921) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
PubChem CID66417921
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
SMILESCOC(=O)C(NCC1Cc2ccccc21)C(C)C
InChIInChI=1S/C15H21NO2/c1-10(2)14(15(17)18-3)16-9-12-8-11-6-4-5-7-13(11)12/h4-7,10,12,14,16H,8-9H2,1-3H3
InChIKeyLZBHDAKNRGPBPA-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate with MolForge

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Related Compounds

tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
CID 66396773
(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)-2-methylpropanamide
CID 60810919
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-tert-butylpropanamide
CID 66396184
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-phenylpropanamide
CID 66395417
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
CID 79251207
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 66396772
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(propan-2-ylamino)propanamide
CID 60852367
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-pentan-3-ylpropanamide
CID 66396391
3-amino-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methylpentan-2-one
CID 116549000
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methoxy-2-methylpropanamide
CID 113233391

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate (CID 66417921) is methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate is COC(=O)C(NCC1Cc2ccccc21)C(C)C.
What is the InChIKey of methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate?
The InChIKey is LZBHDAKNRGPBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)14(15(17)18-3)16-9-12-8-11-6-4-5-7-13(11)12/h4-7,10,12,14,16H,8-9H2,1-3H3.
What are the key properties of methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate?
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate has a molecular weight of 247.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate is sourced from PubChem (CID 66417921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).