2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid

C17H23NO6S — CID 167754229

IUPAC2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid
SMILESCOCc1ccccc1CS(=O)(=O)N1CC2(CCOCC2)C1C(=O)O
InChIInChI=1S/C17H23NO6S/c1-23-10-13-4-2-3-5-14(13)11-25(21,22)18-12-17(15(18)16(19)20)6-8-24-9-7-17/h2-5,15H,6-12H2,1H3,(H,19,20)
InChIKeyPGAWHXGJCBODIT-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.23
Rot. Bonds6

About 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid

2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid (PubChem CID 167754229) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid
PubChem CID167754229
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid
SMILESCOCc1ccccc1CS(=O)(=O)N1CC2(CCOCC2)C1C(=O)O
InChIInChI=1S/C17H23NO6S/c1-23-10-13-4-2-3-5-14(13)11-25(21,22)18-12-17(15(18)16(19)20)6-8-24-9-7-17/h2-5,15H,6-12H2,1H3,(H,19,20)
InChIKeyPGAWHXGJCBODIT-UHFFFAOYSA-N
XLogP1.23
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonylmethyl)-2-(methoxymethyl)benzene
CID 122679524
[4-(methoxymethyl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-(1-phenylcyclopropyl)methanone
CID 91915827
1-(benzenesulfonyl)-N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134023239
1-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119697559
[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate
CID 102621545
1-[2-(methoxymethyl)phenyl]propan-2-one
CID 83874886
1-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 119275552
2-(2-methoxyphenyl)-N-(7-oxaspiro[3.5]nonan-3-yl)acetamide
CID 122276372
4-[(2-methylphenyl)methylsulfonyl]morpholine-3-carboxamide
CID 136520750
3,3,5-trimethyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]piperidine-1-carboxamide
CID 166209244
1-[[2-(methoxymethyl)phenyl]methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786893
2-[1-[2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 84787394

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid?
The IUPAC name of 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid (CID 167754229) is 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid?
The canonical SMILES for 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid is COCc1ccccc1CS(=O)(=O)N1CC2(CCOCC2)C1C(=O)O.
What is the InChIKey of 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid?
The InChIKey is PGAWHXGJCBODIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-23-10-13-4-2-3-5-14(13)11-25(21,22)18-12-17(15(18)16(19)20)6-8-24-9-7-17/h2-5,15H,6-12H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid?
2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methoxymethyl)phenyl]methylsulfonyl]-7-oxa-2-azaspiro[3.5]nonane-3-carboxylic acid is sourced from PubChem (CID 167754229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).