benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate

C18H21F3N2O5 — CID 11774003

IUPACbenzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate
SMILESCCOC(=O)C[C@]1(C(F)(F)F)N[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C18H21F3N2O5/c1-2-26-14(24)10-17(18(19,20)21)22-13-8-9-23(15(13)28-17)16(25)27-11-12-6-4-3-5-7-12/h3-7,13,15,22H,2,8-11H2,1H3/t13-,15-,17-/m0/s1
InChIKeyXIZFRLVSOJVOAM-QRTARXTBSA-N
MW402.37 g/mol
LogP2.56
Rot. Bonds5

About benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate

benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate (PubChem CID 11774003) has the molecular formula C18H21F3N2O5 and a molecular weight of 402.37 g/mol. Its IUPAC name is benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate
PubChem CID11774003
Molecular FormulaC18H21F3N2O5
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Namebenzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate
SMILESCCOC(=O)C[C@]1(C(F)(F)F)N[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C18H21F3N2O5/c1-2-26-14(24)10-17(18(19,20)21)22-13-8-9-23(15(13)28-17)16(25)27-11-12-6-4-3-5-7-12/h3-7,13,15,22H,2,8-11H2,1H3/t13-,15-,17-/m0/s1
InChIKeyXIZFRLVSOJVOAM-QRTARXTBSA-N
XLogP2.56
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
benzyl (2R,3R)-3-hydroxy-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 15399715
ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
CID 10707427

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate?
The IUPAC name of benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate (CID 11774003) is benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate.
What is the SMILES notation for benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate?
The canonical SMILES for benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate is CCOC(=O)C[C@]1(C(F)(F)F)N[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]2O1.
What is the InChIKey of benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate?
The InChIKey is XIZFRLVSOJVOAM-QRTARXTBSA-N. The full InChI is InChI=1S/C18H21F3N2O5/c1-2-26-14(24)10-17(18(19,20)21)22-13-8-9-23(15(13)28-17)16(25)27-11-12-6-4-3-5-7-12/h3-7,13,15,22H,2,8-11H2,1H3/t13-,15-,17-/m0/s1.
What are the key properties of benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate?
benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aS,6aS)-2-(2-ethoxy-2-oxoethyl)-2-(trifluoromethyl)-3a,5,6,6a-tetrahydro-1H-pyrrolo[3,2-d][1,3]oxazole-4-carboxylate is sourced from PubChem (CID 11774003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).