2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

C24H24FNO6S — CID 135319019

IUPAC2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC(OC(=S)Oc3ccc(F)cc3)C[C@@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H24FNO6S/c1-29-22(27)21-20-12-19(32-24(33)31-18-9-7-17(25)8-10-18)11-16(20)13-26(21)23(28)30-14-15-5-3-2-4-6-15/h2-10,16,19-21H,11-14H2,1H3/t16-,19?,20-,21+/m1/s1
InChIKeyJXTIIZSMMDDWOX-ZNDGOPKYSA-N
MW473.52 g/mol
LogP4.09
Rot. Bonds5

About 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (PubChem CID 135319019) has the molecular formula C24H24FNO6S and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
PubChem CID135319019
Molecular FormulaC24H24FNO6S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC(OC(=S)Oc3ccc(F)cc3)C[C@@H]2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C24H24FNO6S/c1-29-22(27)21-20-12-19(32-24(33)31-18-9-7-17(25)8-10-18)11-16(20)13-26(21)23(28)30-14-15-5-3-2-4-6-15/h2-10,16,19-21H,11-14H2,1H3/t16-,19?,20-,21+/m1/s1
InChIKeyJXTIIZSMMDDWOX-ZNDGOPKYSA-N
XLogP4.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 3-O-methyl (3R,3aR,5R,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135318818
2-O-benzyl 3-O-methyl (3S,3aR,5R,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 141191790
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
2-O-benzyl 3-O-ethyl (3S,3aS,6S,6aR)-6-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59519886
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate (CID 135319019) is 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2CC(OC(=S)Oc3ccc(F)cc3)C[C@@H]2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
The InChIKey is JXTIIZSMMDDWOX-ZNDGOPKYSA-N. The full InChI is InChI=1S/C24H24FNO6S/c1-29-22(27)21-20-12-19(32-24(33)31-18-9-7-17(25)8-10-18)11-16(20)13-26(21)23(28)30-14-15-5-3-2-4-6-15/h2-10,16,19-21H,11-14H2,1H3/t16-,19?,20-,21+/m1/s1.
What are the key properties of 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate has a molecular weight of 473.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-methyl (3S,3aR,6aS)-5-(4-fluorophenoxy)carbothioyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 135319019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).