trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C26H25FN2O8S — CID 163298015

About trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 163298015) has the molecular formula C26H25FN2O8S and a molecular weight of 544.56 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 163298015
• Molecular Formula: C26H25FN2O8S
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.13
• IUPAC Name: trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3sc(F)cc3COC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2C)C1
• InChI: InChI=1S/C26H25FN2O8S/c1-15-22(36-20-5-3-4-16(12-20)25(30)34-2)11-10-21(28-15)24-17(13-23(27)38-24)14-35-26(31)37-19-8-6-18(7-9-19)29(32)33/h6-11,13,16,20H,3-5,12,14H2,1-2H3/t16-,20-/m0/s1
• InChIKey: OLLFDVVFMWLURC-JXFKEZNVSA-N
• XLogP: 5.99
• TPSA: 127.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 163298015) is trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3sc(F)cc3COC(=O)Oc3ccc([N+](=O)[O-])cc3)nc2C)C1.

What is the InChIKey of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is OLLFDVVFMWLURC-JXFKEZNVSA-N. The full InChI is InChI=1S/C26H25FN2O8S/c1-15-22(36-20-5-3-4-16(12-20)25(30)34-2)11-10-21(28-15)24-17(13-23(27)38-24)14-35-26(31)37-19-8-6-18(7-9-19)29(32)33/h6-11,13,16,20H,3-5,12,14H2,1-2H3/t16-,20-/m0/s1.

What are the key properties of trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 544.56 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1S,3S)-3-[[6-[5-fluoro-3-[(4-nitrophenoxy)carbonyloxymethyl]thiophen-2-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163298015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).