ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate

C18H22F3NO6 — CID 7107107

IUPACethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)[C@@H]2CCCC[C@H]2C(=O)OCC(F)(F)F)o1
InChIInChI=1S/C18H22F3NO6/c1-2-26-17(25)14-8-7-11(28-14)9-22-15(23)12-5-3-4-6-13(12)16(24)27-10-18(19,20)21/h7-8,12-13H,2-6,9-10H2,1H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyOKXHJRKDYZGAEA-CHWSQXEVSA-N
MW405.37 g/mol
LogP2.98
Rot. Bonds7

About ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate

ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate (PubChem CID 7107107) has the molecular formula C18H22F3NO6 and a molecular weight of 405.37 g/mol. Its IUPAC name is ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate
PubChem CID7107107
Molecular FormulaC18H22F3NO6
Molecular Weight405.37 g/mol
Exact Mass405.14
IUPAC Nameethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CNC(=O)[C@@H]2CCCC[C@H]2C(=O)OCC(F)(F)F)o1
InChIInChI=1S/C18H22F3NO6/c1-2-26-17(25)14-8-7-11(28-14)9-22-15(23)12-5-3-4-6-13(12)16(24)27-10-18(19,20)21/h7-8,12-13H,2-6,9-10H2,1H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyOKXHJRKDYZGAEA-CHWSQXEVSA-N
XLogP2.98
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate 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 ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate (CID 7107107) is ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CNC(=O)[C@@H]2CCCC[C@H]2C(=O)OCC(F)(F)F)o1.
What is the InChIKey of ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate?
The InChIKey is OKXHJRKDYZGAEA-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H22F3NO6/c1-2-26-17(25)14-8-7-11(28-14)9-22-15(23)12-5-3-4-6-13(12)16(24)27-10-18(19,20)21/h7-8,12-13H,2-6,9-10H2,1H3,(H,22,23)/t12-,13-/m1/s1.
What are the key properties of ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate?
ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate has a molecular weight of 405.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[(1R,2R)-2-(2,2,2-trifluoroethoxycarbonyl)cyclohexanecarbonyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 7107107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).