ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate

C18H20N2O5 — CID 92592965

IUPACethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C
InChIInChI=1S/C18H20N2O5/c1-3-25-12(21)8-9-19-16(23)13-14-17(24)20-11-7-5-4-6-10(11)15(22)18(13,14)2/h4-7,13-14H,3,8-9H2,1-2H3,(H,19,23)(H,20,24)/t13-,14+,18+/m0/s1
InChIKeyUGEYTCXHVHLTNY-PMUMKWKESA-N
MW344.37 g/mol
LogP1.14
Rot. Bonds5

About ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate

ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate (PubChem CID 92592965) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate
PubChem CID92592965
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nameethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C
InChIInChI=1S/C18H20N2O5/c1-3-25-12(21)8-9-19-16(23)13-14-17(24)20-11-7-5-4-6-10(11)15(22)18(13,14)2/h4-7,13-14H,3,8-9H2,1-2H3,(H,19,23)(H,20,24)/t13-,14+,18+/m0/s1
InChIKeyUGEYTCXHVHLTNY-PMUMKWKESA-N
XLogP1.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate (CID 92592965) is ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C.
What is the InChIKey of ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate?
The InChIKey is UGEYTCXHVHLTNY-PMUMKWKESA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-25-12(21)8-9-19-16(23)13-14-17(24)20-11-7-5-4-6-10(11)15(22)18(13,14)2/h4-7,13-14H,3,8-9H2,1-2H3,(H,19,23)(H,20,24)/t13-,14+,18+/m0/s1.
What are the key properties of ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate?
ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate has a molecular weight of 344.37 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R,4R,5S)-3-methyl-2,6-dioxo-7-azatricyclo[6.4.0.03,5]dodeca-1(12),8,10-triene-4-carbonyl]amino]propanoate is sourced from PubChem (CID 92592965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).