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

C13H17NO3 — CID 104644694

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNCC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO3/c1-13(17,12(15)16)8-14-7-10-6-9-4-2-3-5-11(9)10/h2-5,10,14,17H,6-8H2,1H3,(H,15,16)
InChIKeyQNBKBOMXWJQYCV-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.75
Rot. Bonds5

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

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 104644694) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID104644694
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNCC1Cc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO3/c1-13(17,12(15)16)8-14-7-10-6-9-4-2-3-5-11(9)10/h2-5,10,14,17H,6-8H2,1H3,(H,15,16)
InChIKeyQNBKBOMXWJQYCV-UHFFFAOYSA-N
XLogP0.75
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
CID 79356097
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-hydroxy-3-methylpentan-2-one
CID 103446722
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155990
(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)-3,3-dimethylbutan-2-amine
CID 115716884
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dimethylbutanoic acid
CID 83147914
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methoxy-2-methylpropanamide
CID 113233391
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-N-butylacetamide
CID 66396017
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-chlorocyclobutyl)methanamine
CID 66394889
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4,4-dimethylpentan-1-ol
CID 106349555

Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid (CID 104644694) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid is CC(O)(CNCC1Cc2ccccc21)C(=O)O.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is QNBKBOMXWJQYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(17,12(15)16)8-14-7-10-6-9-4-2-3-5-11(9)10/h2-5,10,14,17H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 235.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104644694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).