2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

C15H17F2NO4S — CID 166290634

IUPAC2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CN(S(=O)(=O)Cc1ccc(F)cc1F)C2
InChIInChI=1S/C15H17F2NO4S/c16-12-2-1-11(13(17)4-12)7-23(21,22)18-8-15(9-18)5-10(6-15)3-14(19)20/h1-2,4,10H,3,5-9H2,(H,19,20)
InChIKeyNEDMOEUSRCXPCD-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.98
Rot. Bonds5

About 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (PubChem CID 166290634) has the molecular formula C15H17F2NO4S and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
PubChem CID166290634
Molecular FormulaC15H17F2NO4S
Molecular Weight345.37 g/mol
Exact Mass345.08
IUPAC Name2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESO=C(O)CC1CC2(C1)CN(S(=O)(=O)Cc1ccc(F)cc1F)C2
InChIInChI=1S/C15H17F2NO4S/c16-12-2-1-11(13(17)4-12)7-23(21,22)18-8-15(9-18)5-10(6-15)3-14(19)20/h1-2,4,10H,3,5-9H2,(H,19,20)
InChIKeyNEDMOEUSRCXPCD-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 166293319
2-[1-[(5-chloro-2-fluorophenyl)methylsulfonyl]azetidin-3-yl]acetic acid
CID 167943174
1-[(2,4-difluorophenyl)methylsulfonyl]piperidin-3-ol
CID 110018860
(2,4-difluorophenyl)methanesulfonic acid
CID 87155472
(2S)-N-[[1-[(2,4-difluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]oxolane-2-carboxamide
CID 164641345
2-[2-(2,5-dimethylpyrazol-3-yl)sulfonyl-2-azaspiro[3.3]heptan-6-yl]acetic acid
CID 166290619
(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol
CID 129326464
2-[4-[(2,4-difluorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516293
2-[1-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62227398
2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid
CID 166266475
1-[(2,4-difluorophenyl)methylsulfonyl]-4-(2-methoxyphenyl)piperazine
CID 71905539
2-(5-fluoro-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 82401388

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (CID 166290634) is 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is O=C(O)CC1CC2(C1)CN(S(=O)(=O)Cc1ccc(F)cc1F)C2.
What is the InChIKey of 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is NEDMOEUSRCXPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO4S/c16-12-2-1-11(13(17)4-12)7-23(21,22)18-8-15(9-18)5-10(6-15)3-14(19)20/h1-2,4,10H,3,5-9H2,(H,19,20).
What are the key properties of 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 345.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-difluorophenyl)methylsulfonyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 166290634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).