ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate

C18H22N2O7 — CID 8566868

IUPACethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)COC(=O)[C@@H]2CC=CCC2)c1C(N)=O
InChIInChI=1S/C18H22N2O7/c1-3-25-18(24)13-10(2)27-16(14(13)15(19)22)20-12(21)9-26-17(23)11-7-5-4-6-8-11/h4-5,11H,3,6-9H2,1-2H3,(H2,19,22)(H,20,21)/t11-/m1/s1
InChIKeyGIDWDNOGBASKCK-LLVKDONJSA-N
MW378.38 g/mol
LogP1.70
Rot. Bonds7

About ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate

ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate (PubChem CID 8566868) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate
PubChem CID8566868
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Nameethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)COC(=O)[C@@H]2CC=CCC2)c1C(N)=O
InChIInChI=1S/C18H22N2O7/c1-3-25-18(24)13-10(2)27-16(14(13)15(19)22)20-12(21)9-26-17(23)11-7-5-4-6-8-11/h4-5,11H,3,6-9H2,1-2H3,(H2,19,22)(H,20,21)/t11-/m1/s1
InChIKeyGIDWDNOGBASKCK-LLVKDONJSA-N
XLogP1.70
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 8639630
ethyl 4-acetyl-2-[[2-[(1R)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 8639625
ethyl 4-carbamoyl-5-[[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9203357
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
ethyl 4-carbamoyl-2-methyl-5-[[2-(2-methylbenzoyl)oxyacetyl]amino]furan-3-carboxylate
CID 9202543
ethyl 4-acetyl-2-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-5-methylfuran-3-carboxylate
CID 8925586
ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
ethyl 4-carbamoyl-5-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9201262
ethyl 4-carbamoyl-5-[[2-(2,5-dimethylbenzoyl)oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9229093
ethyl 4-carbamoyl-2-methyl-5-[[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyacetyl]amino]furan-3-carboxylate
CID 8885678
[2-[(3-carbamoyl-4-ethoxycarbonyl-5-methylfuran-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8644159
methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7932256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate (CID 8566868) is ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)COC(=O)[C@@H]2CC=CCC2)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate?
The InChIKey is GIDWDNOGBASKCK-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-3-25-18(24)13-10(2)27-16(14(13)15(19)22)20-12(21)9-26-17(23)11-7-5-4-6-8-11/h4-5,11H,3,6-9H2,1-2H3,(H2,19,22)(H,20,21)/t11-/m1/s1.
What are the key properties of ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate?
ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-5-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 8566868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).