tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate

C16H23NO2 — CID 66396773

IUPACtert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
SMILESCC(NCC1Cc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-11(15(18)19-16(2,3)4)17-10-13-9-12-7-5-6-8-14(12)13/h5-8,11,13,17H,9-10H2,1-4H3
InChIKeyYMNVAKCHINBHQN-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate

tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate (PubChem CID 66396773) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
PubChem CID66396773
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
SMILESCC(NCC1Cc2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO2/c1-11(15(18)19-16(2,3)4)17-10-13-9-12-7-5-6-8-14(12)13/h5-8,11,13,17H,9-10H2,1-4H3
InChIKeyYMNVAKCHINBHQN-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
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-(2-methylbutan-2-yl)propanamide
CID 66394854
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
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)-3,3-dimethylbutan-2-amine
CID 115716884
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 66396772
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-pentan-3-ylpropanamide
CID 66396391
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 66395436
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)-2-methoxy-2-methylpropanamide
CID 113233391
tert-butyl 1-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114284690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate?
The IUPAC name of tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate (CID 66396773) is tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate.
What is the SMILES notation for tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate?
The canonical SMILES for tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate is CC(NCC1Cc2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate?
The InChIKey is YMNVAKCHINBHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(15(18)19-16(2,3)4)17-10-13-9-12-7-5-6-8-14(12)13/h5-8,11,13,17H,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate?
tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate has a molecular weight of 261.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate is sourced from PubChem (CID 66396773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).