3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C22H30ClN3O8S — CID 175945534

IUPAC3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCOCCOC(=O)N1C2CCC1C(C(=O)O)N(S(=O)(=O)N1CCC(Oc3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C22H30ClN3O8S/c1-32-12-13-33-22(29)26-16-4-7-19(26)20(21(27)28)25(14-16)35(30,31)24-10-8-18(9-11-24)34-17-5-2-15(23)3-6-17/h2-3,5-6,16,18-20H,4,7-14H2,1H3,(H,27,28)
InChIKeyZISSWUXKTANCAI-UHFFFAOYSA-N
MW532.02 g/mol
LogP1.81
Rot. Bonds8

About 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 175945534) has the molecular formula C22H30ClN3O8S and a molecular weight of 532.02 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID175945534
Molecular FormulaC22H30ClN3O8S
Molecular Weight532.02 g/mol
Exact Mass531.14
IUPAC Name3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCOCCOC(=O)N1C2CCC1C(C(=O)O)N(S(=O)(=O)N1CCC(Oc3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C22H30ClN3O8S/c1-32-12-13-33-22(29)26-16-4-7-19(26)20(21(27)28)25(14-16)35(30,31)24-10-8-18(9-11-24)34-17-5-2-15(23)3-6-17/h2-3,5-6,16,18-20H,4,7-14H2,1H3,(H,27,28)
InChIKeyZISSWUXKTANCAI-UHFFFAOYSA-N
XLogP1.81
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 1-O-(2-methoxyethyl) (3S,6R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-6-propylpiperazine-1,3-dicarboxylate
CID 169209296
ethane;2-methoxyethyl (2R)-4-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-2-ethyl-5-(oxan-2-yloxycarbamoyl)piperazine-1-carboxylate
CID 169209252
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
CID 69100024
4-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 67169499
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
2-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-N-hydroxy-6-methoxybenzamide
CID 20613325
6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid
CID 70096196
[4-(4-chlorophenoxy)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 67170363
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-[5-(2-methoxyethyl)-1,3,4-oxadiazol-2-yl]phenyl]methanone
CID 166338908
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
5-[[4-(4-chlorophenoxy)piperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione
CID 23133502

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 175945534) is 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is COCCOC(=O)N1C2CCC1C(C(=O)O)N(S(=O)(=O)N1CCC(Oc3ccc(Cl)cc3)CC1)C2.
What is the InChIKey of 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is ZISSWUXKTANCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O8S/c1-32-12-13-33-22(29)26-16-4-7-19(26)20(21(27)28)25(14-16)35(30,31)24-10-8-18(9-11-24)34-17-5-2-15(23)3-6-17/h2-3,5-6,16,18-20H,4,7-14H2,1H3,(H,27,28).
What are the key properties of 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 532.02 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)piperidin-1-yl]sulfonyl-8-(2-methoxyethoxycarbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 175945534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).