2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

C16H22N2O6S — CID 135091352

IUPAC2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCOc1ccccc1S(=O)(=O)N1C[C@H]2COC[C@@H]1CN(CC(=O)O)C2
InChIInChI=1S/C16H22N2O6S/c1-23-14-4-2-3-5-15(14)25(21,22)18-7-12-6-17(9-16(19)20)8-13(18)11-24-10-12/h2-5,12-13H,6-11H2,1H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyYPHDCQYARLKZJG-STQMWFEESA-N
MW370.43 g/mol
LogP0.10
Rot. Bonds5

About 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 135091352) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135091352
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCOc1ccccc1S(=O)(=O)N1C[C@H]2COC[C@@H]1CN(CC(=O)O)C2
InChIInChI=1S/C16H22N2O6S/c1-23-14-4-2-3-5-15(14)25(21,22)18-7-12-6-17(9-16(19)20)8-13(18)11-24-10-12/h2-5,12-13H,6-11H2,1H3,(H,19,20)/t12-,13-/m0/s1
InChIKeyYPHDCQYARLKZJG-STQMWFEESA-N
XLogP0.10
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 135091352) is 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is COc1ccccc1S(=O)(=O)N1C[C@H]2COC[C@@H]1CN(CC(=O)O)C2.
What is the InChIKey of 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is YPHDCQYARLKZJG-STQMWFEESA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-23-14-4-2-3-5-15(14)25(21,22)18-7-12-6-17(9-16(19)20)8-13(18)11-24-10-12/h2-5,12-13H,6-11H2,1H3,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 370.43 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 135091352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).