4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate

C25H27FN2O5 — CID 175706821

IUPAC4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C2C1CON2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H27FN2O5/c1-25(2,3)33-23(29)27-12-20(26)22-21(27)14-32-28(22)24(30)31-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-22H,12-14H2,1-3H3
InChIKeyYACPOPSWLGJXDK-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.51
Rot. Bonds2

About 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate (PubChem CID 175706821) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate
PubChem CID175706821
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C2C1CON2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H27FN2O5/c1-25(2,3)33-23(29)27-12-20(26)22-21(27)14-32-28(22)24(30)31-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-22H,12-14H2,1-3H3
InChIKeyYACPOPSWLGJXDK-UHFFFAOYSA-N
XLogP4.51
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate 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

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
9H-fluoren-9-ylmethyl (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 67441228
9H-fluoren-9-ylmethyl 6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 67441229
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
9H-fluoren-9-ylmethyl 3-hydroxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 67049085
9H-fluoren-9-ylmethyl (3R,3aR,6R,6aS)-3-hydroxy-6-[(2-methylpropan-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 67442705
tert-butyl (2R)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]pyrrolidine-1-carboxylate
CID 163320962
tert-butyl 2-[[[1-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 167437749

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate (CID 175706821) is 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CC(F)C2C1CON2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate?
The InChIKey is YACPOPSWLGJXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-25(2,3)33-23(29)27-12-20(26)22-21(27)14-32-28(22)24(30)31-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-22H,12-14H2,1-3H3.
What are the key properties of 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate?
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate has a molecular weight of 454.50 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 6-fluoro-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c][1,2]oxazole-1,4-dicarboxylate is sourced from PubChem (CID 175706821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).