[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate

C21H23FN2O5S — CID 158088860

IUPAC[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(F)cc3-c3cccs3)C[C@H]1[C@H]1O[C@H]12.O=C[O-]
InChIInChI=1S/C20H21FN2O3S.CH2O2/c1-23(2)15-9-12(10-16(23)19-18(15)26-19)25-20(24)22-14-6-5-11(21)8-13(14)17-4-3-7-27-17;2-1-3/h3-8,12,15-16,18-19H,9-10H2,1-2H3;1H,(H,2,3)/t12?,15-,16+,18+,19-;
InChIKeyFNVRBBCDWFPGPG-WQSCRKFSSA-N
MW434.49 g/mol
LogP2.23
Rot. Bonds3

About [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate

[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate (PubChem CID 158088860) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate
PubChem CID158088860
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(F)cc3-c3cccs3)C[C@H]1[C@H]1O[C@H]12.O=C[O-]
InChIInChI=1S/C20H21FN2O3S.CH2O2/c1-23(2)15-9-12(10-16(23)19-18(15)26-19)25-20(24)22-14-6-5-11(21)8-13(14)17-4-3-7-27-17;2-1-3/h3-8,12,15-16,18-19H,9-10H2,1-2H3;1H,(H,2,3)/t12?,15-,16+,18+,19-;
InChIKeyFNVRBBCDWFPGPG-WQSCRKFSSA-N
XLogP2.23
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate?
The IUPAC name of [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate (CID 158088860) is [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate.
What is the SMILES notation for [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate?
The canonical SMILES for [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate is C[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(F)cc3-c3cccs3)C[C@H]1[C@H]1O[C@H]12.O=C[O-].
What is the InChIKey of [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate?
The InChIKey is FNVRBBCDWFPGPG-WQSCRKFSSA-N. The full InChI is InChI=1S/C20H21FN2O3S.CH2O2/c1-23(2)15-9-12(10-16(23)19-18(15)26-19)25-20(24)22-14-6-5-11(21)8-13(14)17-4-3-7-27-17;2-1-3/h3-8,12,15-16,18-19H,9-10H2,1-2H3;1H,(H,2,3)/t12?,15-,16+,18+,19-;.
What are the key properties of [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate?
[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate has a molecular weight of 434.49 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate formate is sourced from PubChem (CID 158088860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).