ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate

C13H19NO3 — CID 70521778

IUPACethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate
SMILESCCOC(=O)[C@H](C)N(C(C)=O)C1=CC=CCC1
InChIInChI=1S/C13H19NO3/c1-4-17-13(16)10(2)14(11(3)15)12-8-6-5-7-9-12/h5-6,8,10H,4,7,9H2,1-3H3/t10-/m0/s1
InChIKeyISMVUWGULPUUTH-JTQLQIEISA-N
MW237.30 g/mol
LogP2.02
Rot. Bonds4

About ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate

ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate (PubChem CID 70521778) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate
PubChem CID70521778
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate
SMILESCCOC(=O)[C@H](C)N(C(C)=O)C1=CC=CCC1
InChIInChI=1S/C13H19NO3/c1-4-17-13(16)10(2)14(11(3)15)12-8-6-5-7-9-12/h5-6,8,10H,4,7,9H2,1-3H3/t10-/m0/s1
InChIKeyISMVUWGULPUUTH-JTQLQIEISA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate (CID 70521778) is ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate is CCOC(=O)[C@H](C)N(C(C)=O)C1=CC=CCC1.
What is the InChIKey of ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate?
The InChIKey is ISMVUWGULPUUTH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-17-13(16)10(2)14(11(3)15)12-8-6-5-7-9-12/h5-6,8,10H,4,7,9H2,1-3H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate?
ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate has a molecular weight of 237.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[acetyl(cyclohexa-1,3-dien-1-yl)amino]propanoate is sourced from PubChem (CID 70521778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).