[(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

C19H27NO2S — CID 148803133

IUPAC[(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
SMILESO=C(O[C@H]1CC2CNCCC21)C1(c2cccs2)CCCCCC1
InChIInChI=1S/C19H27NO2S/c21-18(22-16-12-14-13-20-10-7-15(14)16)19(17-6-5-11-23-17)8-3-1-2-4-9-19/h5-6,11,14-16,20H,1-4,7-10,12-13H2/t14?,15?,16-/m0/s1
InChIKeyOOKQZFGDGVBFHT-GPANFISMSA-N
MW333.50 g/mol
LogP3.88
Rot. Bonds3

About [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

[(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 148803133) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
PubChem CID148803133
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name[(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
SMILESO=C(O[C@H]1CC2CNCCC21)C1(c2cccs2)CCCCCC1
InChIInChI=1S/C19H27NO2S/c21-18(22-16-12-14-13-20-10-7-15(14)16)19(17-6-5-11-23-17)8-3-1-2-4-9-19/h5-6,11,14-16,20H,1-4,7-10,12-13H2/t14?,15?,16-/m0/s1
InChIKeyOOKQZFGDGVBFHT-GPANFISMSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The IUPAC name of [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 148803133) is [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.
What is the SMILES notation for [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The canonical SMILES for [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is O=C(O[C@H]1CC2CNCCC21)C1(c2cccs2)CCCCCC1.
What is the InChIKey of [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
The InChIKey is OOKQZFGDGVBFHT-GPANFISMSA-N. The full InChI is InChI=1S/C19H27NO2S/c21-18(22-16-12-14-13-20-10-7-15(14)16)19(17-6-5-11-23-17)8-3-1-2-4-9-19/h5-6,11,14-16,20H,1-4,7-10,12-13H2/t14?,15?,16-/m0/s1.
What are the key properties of [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?
[(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 333.50 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-azabicyclo[4.2.0]octan-7-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 148803133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).