cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate

C9H13NO2 — CID 69278188

IUPACcyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1C=CC=CC1
InChIInChI=1S/C9H13NO2/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-5,7-8H,6,10H2,1H3/t7-,8?/m0/s1
InChIKeyIMXBKVAAEWFDDZ-JAMMHHFISA-N
MW167.21 g/mol
LogP0.76
Rot. Bonds2

About cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate

cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate (PubChem CID 69278188) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate
PubChem CID69278188
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namecyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC1C=CC=CC1
InChIInChI=1S/C9H13NO2/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-5,7-8H,6,10H2,1H3/t7-,8?/m0/s1
InChIKeyIMXBKVAAEWFDDZ-JAMMHHFISA-N
XLogP0.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate?
The IUPAC name of cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate (CID 69278188) is cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate.
What is the SMILES notation for cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate?
The canonical SMILES for cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate?
The InChIKey is IMXBKVAAEWFDDZ-JAMMHHFISA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-5,7-8H,6,10H2,1H3/t7-,8?/m0/s1.
What are the key properties of cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate?
cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate has a molecular weight of 167.21 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-yl (2S)-2-aminopropanoate is sourced from PubChem (CID 69278188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).