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

C20H22FN2O3S+ — CID 134828589

IUPAC[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(F)cc3-c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C20H21FN2O3S/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/h3-8,12,15-16,18-19H,9-10H2,1-2H3/p+1/t12?,15-,16+,18-,19+
InChIKeyYBYUWXNCRPKGOH-WTJZDURDSA-O
MW389.47 g/mol
LogP3.86
Rot. Bonds3

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

[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate (PubChem CID 134828589) has the molecular formula C20H22FN2O3S+ and a molecular weight of 389.47 g/mol. Its IUPAC name is [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
PubChem CID134828589
Molecular FormulaC20H22FN2O3S+
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(F)cc3-c3cccs3)C[C@H]1[C@@H]1O[C@@H]12
InChIInChI=1S/C20H21FN2O3S/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/h3-8,12,15-16,18-19H,9-10H2,1-2H3/p+1/t12?,15-,16+,18-,19+
InChIKeyYBYUWXNCRPKGOH-WTJZDURDSA-O
XLogP3.86
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The IUPAC name of [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate (CID 134828589) is [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate.
What is the SMILES notation for [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The canonical SMILES for [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate is C[N+]1(C)[C@@H]2CC(OC(=O)Nc3ccc(F)cc3-c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.
What is the InChIKey of [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
The InChIKey is YBYUWXNCRPKGOH-WTJZDURDSA-O. The full InChI is InChI=1S/C20H21FN2O3S/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/h3-8,12,15-16,18-19H,9-10H2,1-2H3/p+1/t12?,15-,16+,18-,19+.
What are the key properties of [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate?
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate has a molecular weight of 389.47 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-(4-fluoro-2-thiophen-2-ylphenyl)carbamate is sourced from PubChem (CID 134828589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).