(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate

C21H26FN2O2S+ — CID 11634760

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate
SMILESC[N+]1(C)C2CCC1CC(COC(=O)Nc1ccc(F)cc1-c1ccsc1)C2
InChIInChI=1S/C21H25FN2O2S/c1-24(2)17-4-5-18(24)10-14(9-17)12-26-21(25)23-20-6-3-16(22)11-19(20)15-7-8-27-13-15/h3,6-8,11,13-14,17-18H,4-5,9-10,12H2,1-2H3/p+1
InChIKeyPUWVDCFHQOQDRK-UHFFFAOYSA-O
MW389.52 g/mol
LogP5.12
Rot. Bonds4

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate (PubChem CID 11634760) has the molecular formula C21H26FN2O2S+ and a molecular weight of 389.52 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate
PubChem CID11634760
Molecular FormulaC21H26FN2O2S+
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate
SMILESC[N+]1(C)C2CCC1CC(COC(=O)Nc1ccc(F)cc1-c1ccsc1)C2
InChIInChI=1S/C21H25FN2O2S/c1-24(2)17-4-5-18(24)10-14(9-17)12-26-21(25)23-20-6-3-16(22)11-19(20)15-7-8-27-13-15/h3,6-8,11,13-14,17-18H,4-5,9-10,12H2,1-2H3/p+1
InChIKeyPUWVDCFHQOQDRK-UHFFFAOYSA-O
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate (CID 11634760) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate is C[N+]1(C)C2CCC1CC(COC(=O)Nc1ccc(F)cc1-c1ccsc1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate?
The InChIKey is PUWVDCFHQOQDRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN2O2S/c1-24(2)17-4-5-18(24)10-14(9-17)12-26-21(25)23-20-6-3-16(22)11-19(20)15-7-8-27-13-15/h3,6-8,11,13-14,17-18H,4-5,9-10,12H2,1-2H3/p+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate has a molecular weight of 389.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)methyl N-(4-fluoro-2-thiophen-3-ylphenyl)carbamate is sourced from PubChem (CID 11634760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).