(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid

C12H15NO2 — CID 83194092

IUPAC(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
SMILESC[C@H](NCC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C12H15NO2/c1-8(12(14)15)13-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10,13H,6-7H2,1H3,(H,14,15)/t8-,10?/m0/s1
InChIKeyTVMROIBVXZSQAQ-PEHGTWAWSA-N
MW205.26 g/mol
LogP1.39
Rot. Bonds4

About (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid

(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid (PubChem CID 83194092) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
PubChem CID83194092
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
SMILESC[C@H](NCC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C12H15NO2/c1-8(12(14)15)13-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10,13H,6-7H2,1H3,(H,14,15)/t8-,10?/m0/s1
InChIKeyTVMROIBVXZSQAQ-PEHGTWAWSA-N
XLogP1.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
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)-1-pyrrolidin-1-ylpropan-1-one
CID 66396772
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 66395436
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-(2-methylbutan-2-yl)propanamide
CID 66394854
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768961
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(propan-2-ylamino)propanamide
CID 60852367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid?
The IUPAC name of (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid (CID 83194092) is (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid?
The canonical SMILES for (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid is C[C@H](NCC1Cc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid?
The InChIKey is TVMROIBVXZSQAQ-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8(12(14)15)13-7-10-6-9-4-2-3-5-11(9)10/h2-5,8,10,13H,6-7H2,1H3,(H,14,15)/t8-,10?/m0/s1.
What are the key properties of (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid?
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid has a molecular weight of 205.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid is sourced from PubChem (CID 83194092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).