cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate

C11H17NO2 — CID 172578392

IUPACcyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCC1=CCCCC=C1
InChIInChI=1S/C11H17NO2/c1-9(12)11(13)14-8-10-6-4-2-3-5-7-10/h4,6-7,9H,2-3,5,8,12H2,1H3/t9-/m0/s1
InChIKeyJPAAVSYURLJFQG-VIFPVBQESA-N
MW195.26 g/mol
LogP1.54
Rot. Bonds3

About cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate

cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate (PubChem CID 172578392) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Namecyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate
PubChem CID172578392
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namecyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCC1=CCCCC=C1
InChIInChI=1S/C11H17NO2/c1-9(12)11(13)14-8-10-6-4-2-3-5-7-10/h4,6-7,9H,2-3,5,8,12H2,1H3/t9-/m0/s1
InChIKeyJPAAVSYURLJFQG-VIFPVBQESA-N
XLogP1.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate?
The IUPAC name of cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate (CID 172578392) is cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate.
What is the SMILES notation for cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate?
The canonical SMILES for cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCC1=CCCCC=C1.
What is the InChIKey of cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate?
The InChIKey is JPAAVSYURLJFQG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO2/c1-9(12)11(13)14-8-10-6-4-2-3-5-7-10/h4,6-7,9H,2-3,5,8,12H2,1H3/t9-/m0/s1.
What are the key properties of cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate?
cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate has a molecular weight of 195.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate is sourced from PubChem (CID 172578392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).