(3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid

C11H17F2NO4S — CID 122103654

IUPAC(3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CC2CC(F)(F)C2)C[C@H]1C(=O)O
InChIInChI=1S/C11H17F2NO4S/c1-7-4-14(5-9(7)10(15)16)19(17,18)6-8-2-11(12,13)3-8/h7-9H,2-6H2,1H3,(H,15,16)/t7-,9-/m1/s1
InChIKeyVSPJOFHNHRUUEM-VXNVDRBHSA-N
MW297.32 g/mol
LogP1.01
Rot. Bonds4

About (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103654) has the molecular formula C11H17F2NO4S and a molecular weight of 297.32 g/mol. Its IUPAC name is (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103654
Molecular FormulaC11H17F2NO4S
Molecular Weight297.32 g/mol
Exact Mass297.08
IUPAC Name(3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CC2CC(F)(F)C2)C[C@H]1C(=O)O
InChIInChI=1S/C11H17F2NO4S/c1-7-4-14(5-9(7)10(15)16)19(17,18)6-8-2-11(12,13)3-8/h7-9H,2-6H2,1H3,(H,15,16)/t7-,9-/m1/s1
InChIKeyVSPJOFHNHRUUEM-VXNVDRBHSA-N
XLogP1.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

(3R,4R)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3,4-dicarboxylic acid
CID 91471055
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-(2-Methoxy-2-oxoethyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708359
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368
1-Propan-2-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708887
1-(3-Methoxypropylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709075
1-(3-Methoxy-3-oxopropyl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709617
1-(1-Methoxy-1-oxopropan-2-yl)sulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709987
1-Ethylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710166
1-Cyclohexylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710524
1-(Difluoromethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721398

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122103654) is (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)CC2CC(F)(F)C2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VSPJOFHNHRUUEM-VXNVDRBHSA-N. The full InChI is InChI=1S/C11H17F2NO4S/c1-7-4-14(5-9(7)10(15)16)19(17,18)6-8-2-11(12,13)3-8/h7-9H,2-6H2,1H3,(H,15,16)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3,3-difluorocyclobutyl)methylsulfonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).