diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate

C18H27NO5 — CID 12046736

IUPACdiethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H](NC(C)=O)[C@@H](CC)C=C1CC
InChIInChI=1S/C18H27NO5/c1-6-12-10-13(7-2)16(19-11(5)20)15(18(22)24-9-4)14(12)17(21)23-8-3/h10,13,16H,6-9H2,1-5H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyBBBKIUIFHHFJMK-XJKSGUPXSA-N
MW337.42 g/mol
LogP2.29
Rot. Bonds7

About diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate

diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate (PubChem CID 12046736) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate
PubChem CID12046736
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Namediethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H](NC(C)=O)[C@@H](CC)C=C1CC
InChIInChI=1S/C18H27NO5/c1-6-12-10-13(7-2)16(19-11(5)20)15(18(22)24-9-4)14(12)17(21)23-8-3/h10,13,16H,6-9H2,1-5H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyBBBKIUIFHHFJMK-XJKSGUPXSA-N
XLogP2.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
ethyl 4-acetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 77494181
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl 2-acetamido-4-methyl-6-(4-methylphenyl)-2H-1,3-thiazine-5-carboxylate
CID 141237702
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl 4-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 10262065
ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate
CID 143197667
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
ethyl 2-(1-acetamido-2,3-dihydro-1H-inden-2-yl)-2-methylpropanoate
CID 132579997
ethyl 2-acetamido-6-(4-fluorophenyl)-4-methyl-2H-1,3-thiazine-5-carboxylate
CID 141237709
ethyl (2-methylcycloprop-2-en-1-yl)methyl carbonate
CID 132530196

Frequently Asked Questions

What is the IUPAC name of diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate?
The IUPAC name of diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate (CID 12046736) is diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@H](NC(C)=O)[C@@H](CC)C=C1CC.
What is the InChIKey of diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate?
The InChIKey is BBBKIUIFHHFJMK-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H27NO5/c1-6-12-10-13(7-2)16(19-11(5)20)15(18(22)24-9-4)14(12)17(21)23-8-3/h10,13,16H,6-9H2,1-5H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate?
diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S,6R)-6-acetamido-3,5-diethylcyclohexa-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 12046736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).