3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid

C12H15NO3 — CID 129112069

IUPAC3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid
SMILESCC(=O)C1=CC2CC2(CC(N)C(=O)O)C=C1
InChIInChI=1S/C12H15NO3/c1-7(14)8-2-3-12(5-9(12)4-8)6-10(13)11(15)16/h2-4,9-10H,5-6,13H2,1H3,(H,15,16)
InChIKeyAKGPAVYLLVYTAK-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.88
Rot. Bonds4

About 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid

3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid (PubChem CID 129112069) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid.

Molecular Properties

Compound Name3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid
PubChem CID129112069
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid
SMILESCC(=O)C1=CC2CC2(CC(N)C(=O)O)C=C1
InChIInChI=1S/C12H15NO3/c1-7(14)8-2-3-12(5-9(12)4-8)6-10(13)11(15)16/h2-4,9-10H,5-6,13H2,1H3,(H,15,16)
InChIKeyAKGPAVYLLVYTAK-UHFFFAOYSA-N
XLogP0.88
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 130806109
(2S)-2-amino-3-(1-methylcyclopropyl)propanoic acid;hydrochloride
CID 155270918
2-amino-3-[2-(1-fluoroethyl)-5-hydroxy-1H-pyridin-2-yl]propanoic acid
CID 69489643
(3S)-3-amino-4-(1-bicyclo[1.1.1]pentanyl)butan-2-one
CID 152958771
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid
CID 67062778
3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid
CID 67062753
3-amino-4-(3,3-difluorocyclobutyl)butan-2-one
CID 142882728
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2R)-2-amino-4-(6-ethyl-2-azaspiro[3.3]heptan-2-yl)butanoic acid
CID 71244346
(2S)-2-amino-4-oxopentanoic acid;benzene
CID 143542202
2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid
CID 174854595

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid?
The IUPAC name of 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid (CID 129112069) is 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid.
What is the SMILES notation for 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid?
The canonical SMILES for 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid is CC(=O)C1=CC2CC2(CC(N)C(=O)O)C=C1.
What is the InChIKey of 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid?
The InChIKey is AKGPAVYLLVYTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7(14)8-2-3-12(5-9(12)4-8)6-10(13)11(15)16/h2-4,9-10H,5-6,13H2,1H3,(H,15,16).
What are the key properties of 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid?
3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid has a molecular weight of 221.26 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-aminopropanoic acid is sourced from PubChem (CID 129112069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).