4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane

C20H28FNO4S — CID 91918004

IUPAC4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(Cc1ccccc1F)N1CCC2(CC1)CC(OCC1CC1)CCO2
InChIInChI=1S/C20H28FNO4S/c21-19-4-2-1-3-17(19)15-27(23,24)22-10-8-20(9-11-22)13-18(7-12-26-20)25-14-16-5-6-16/h1-4,16,18H,5-15H2
InChIKeyZZHPJMZHVSWSPJ-UHFFFAOYSA-N
MW397.51 g/mol
LogP3.10
Rot. Bonds6

About 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane

4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91918004) has the molecular formula C20H28FNO4S and a molecular weight of 397.51 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91918004
Molecular FormulaC20H28FNO4S
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(Cc1ccccc1F)N1CCC2(CC1)CC(OCC1CC1)CCO2
InChIInChI=1S/C20H28FNO4S/c21-19-4-2-1-3-17(19)15-27(23,24)22-10-8-20(9-11-22)13-18(7-12-26-20)25-14-16-5-6-16/h1-4,16,18H,5-15H2
InChIKeyZZHPJMZHVSWSPJ-UHFFFAOYSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-Fluorophenyl)methylsulfonyl]-4-(2-methylpropoxy)piperidine
CID 53622598
9-(4-Fluorobenzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane
CID 91907683
4-(Cyclopropylmethoxy)-9-(4-fluorobenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907702
9-(4-Fluorophenyl)sulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
CID 91918122
9-(Benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane
CID 91907682
4-Methoxy-9-(2-methylbenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907689
4-(Cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl phenyl sulfone
CID 91907701
4-(Cyclopropylmethoxy)-9-(2-methylbenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907705
4-(2-Methoxyethoxy)-9-(phenylsulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907728
9-(Benzylsulfonyl)-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane
CID 91918003
9-Benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
CID 91918129
9-Phenylmethanesulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 124053241

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane (CID 91918004) is 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane is O=S(=O)(Cc1ccccc1F)N1CCC2(CC1)CC(OCC1CC1)CCO2.
What is the InChIKey of 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is ZZHPJMZHVSWSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO4S/c21-19-4-2-1-3-17(19)15-27(23,24)22-10-8-20(9-11-22)13-18(7-12-26-20)25-14-16-5-6-16/h1-4,16,18H,5-15H2.
What are the key properties of 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane?
4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 397.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-9-[(2-fluorophenyl)methylsulfonyl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91918004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).