propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate

C22H33NO5S — CID 76683814

IUPACpropan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C22H33NO5S/c1-17(2)28-21(24)23-12-10-22(11-13-23)15-18(16-22)5-4-14-27-19-6-8-20(9-7-19)29(3,25)26/h6-9,17-18H,4-5,10-16H2,1-3H3
InChIKeyXRHZAGCRBPJATQ-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.29
Rot. Bonds7

About propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate

propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 76683814) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID76683814
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Namepropan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C22H33NO5S/c1-17(2)28-21(24)23-12-10-22(11-13-23)15-18(16-22)5-4-14-27-19-6-8-20(9-7-19)29(3,25)26/h6-9,17-18H,4-5,10-16H2,1-3H3
InChIKeyXRHZAGCRBPJATQ-UHFFFAOYSA-N
XLogP4.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[3-(3-fluoro-4-methanesulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 16733804
Tert-butyl 4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 53492467
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 53492528
Tert-butyl 4-[3-(4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 59234074
Tert-butyl 4-[4-(3-fluoro-4-methylsulfonylphenoxy)cyclohexyl]oxypiperidine-1-carboxylate
CID 68229751
Tert-butyl 2-[3-(2-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 71491707
Tert-butyl 9-[2-(4-methylsulfonylphenoxy)ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 76683707
Tert-butyl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76683708
Tert-butyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 76683709
2,2-Dimethylpropyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251500
(1-Methylcyclopropyl) 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251501
Cyclopentyl 2-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 140251511

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 76683814) is propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)cc1)C2.
What is the InChIKey of propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is XRHZAGCRBPJATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-17(2)28-21(24)23-12-10-22(11-13-23)15-18(16-22)5-4-14-27-19-6-8-20(9-7-19)29(3,25)26/h6-9,17-18H,4-5,10-16H2,1-3H3.
What are the key properties of propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(4-methylsulfonylphenoxy)propyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 76683814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).