(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H35NO6S — CID 71522417

IUPAC(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(OC(=O)N2[C@H]3CC[C@H]2CC(OC2CCC(Oc4ccc(S(C)(=O)=O)cc4)CC2)C3)CC1
InChIInChI=1S/C25H35NO6S/c1-25(13-14-25)32-24(27)26-17-3-4-18(26)16-22(15-17)31-20-7-5-19(6-8-20)30-21-9-11-23(12-10-21)33(2,28)29/h9-12,17-20,22H,3-8,13-16H2,1-2H3/t17-,18-,19?,20?/m0/s1
InChIKeyLMYCVERXLXYOCR-VCAKUFKGSA-N
MW477.62 g/mol
LogP4.48
Rot. Bonds6

About (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71522417) has the molecular formula C25H35NO6S and a molecular weight of 477.62 g/mol. Its IUPAC name is (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71522417
Molecular FormulaC25H35NO6S
Molecular Weight477.62 g/mol
Exact Mass477.22
IUPAC Name(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(OC(=O)N2[C@H]3CC[C@H]2CC(OC2CCC(Oc4ccc(S(C)(=O)=O)cc4)CC2)C3)CC1
InChIInChI=1S/C25H35NO6S/c1-25(13-14-25)32-24(27)26-17-3-4-18(26)16-22(15-17)31-20-7-5-19(6-8-20)30-21-9-11-23(12-10-21)33(2,28)29/h9-12,17-20,22H,3-8,13-16H2,1-2H3/t17-,18-,19?,20?/m0/s1
InChIKeyLMYCVERXLXYOCR-VCAKUFKGSA-N
XLogP4.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71522417) is (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(OC(=O)N2[C@H]3CC[C@H]2CC(OC2CCC(Oc4ccc(S(C)(=O)=O)cc4)CC2)C3)CC1.
What is the InChIKey of (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LMYCVERXLXYOCR-VCAKUFKGSA-N. The full InChI is InChI=1S/C25H35NO6S/c1-25(13-14-25)32-24(27)26-17-3-4-18(26)16-22(15-17)31-20-7-5-19(6-8-20)30-21-9-11-23(12-10-21)33(2,28)29/h9-12,17-20,22H,3-8,13-16H2,1-2H3/t17-,18-,19?,20?/m0/s1.
What are the key properties of (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 477.62 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71522417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).