2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid

C11H17F2NO4S — CID 146108642

IUPAC2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)CC2CC(F)(F)C2)C1
InChIInChI=1S/C11H17F2NO4S/c1-7(10(15)16)9-4-14(5-9)19(17,18)6-8-2-11(12,13)3-8/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyRJBHTIRXQXYIEX-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.01
Rot. Bonds5

About 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid

2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid (PubChem CID 146108642) has the molecular formula C11H17F2NO4S and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid
PubChem CID146108642
Molecular FormulaC11H17F2NO4S
Molecular Weight297.32 g/mol
Exact Mass297.08
IUPAC Name2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)CC2CC(F)(F)C2)C1
InChIInChI=1S/C11H17F2NO4S/c1-7(10(15)16)9-4-14(5-9)19(17,18)6-8-2-11(12,13)3-8/h7-9H,2-6H2,1H3,(H,15,16)
InChIKeyRJBHTIRXQXYIEX-UHFFFAOYSA-N
XLogP1.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
CID 83068106
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]propanoic acid
CID 113551588
2-[1-(Trifluoromethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681731
2-[1-(Difluoromethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681780
(3S,4S)-1-(cyclobutylmethylsulfonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103581
(3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122103654
2-(1-Butylsulfonylazetidin-3-yl)acetic acid
CID 64616823
2-[1-(3-Methylbutylsulfonyl)azetidin-3-yl]acetic acid
CID 64617019
2-[1-(2,2-Dimethylpropylsulfonyl)azetidin-3-yl]acetic acid
CID 64617225
2-(1-Propylsulfonylazetidin-3-yl)acetic acid
CID 64617227
2-(1-Propan-2-ylsulfonylazetidin-3-yl)acetic acid
CID 64617446
2-[1-(2-Methylpropylsulfonyl)azetidin-3-yl]acetic acid
CID 64617640

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid (CID 146108642) is 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)CC2CC(F)(F)C2)C1.
What is the InChIKey of 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid?
The InChIKey is RJBHTIRXQXYIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4S/c1-7(10(15)16)9-4-14(5-9)19(17,18)6-8-2-11(12,13)3-8/h7-9H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid?
2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid has a molecular weight of 297.32 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 146108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).