(2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid

C9H16FNO4S — CID 167861942

IUPAC(2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1S(=O)(=O)CCCF
InChIInChI=1S/C9H16FNO4S/c1-9(8(12)13)4-2-6-11(9)16(14,15)7-3-5-10/h2-7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyRFIYXVZICUJXSV-VIFPVBQESA-N
MW253.29 g/mol
LogP0.61
Rot. Bonds5

About (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 167861942) has the molecular formula C9H16FNO4S and a molecular weight of 253.29 g/mol. Its IUPAC name is (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID167861942
Molecular FormulaC9H16FNO4S
Molecular Weight253.29 g/mol
Exact Mass253.08
IUPAC Name(2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1S(=O)(=O)CCCF
InChIInChI=1S/C9H16FNO4S/c1-9(8(12)13)4-2-6-11(9)16(14,15)7-3-5-10/h2-7H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyRFIYXVZICUJXSV-VIFPVBQESA-N
XLogP0.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid (CID 167861942) is (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)CCCN1S(=O)(=O)CCCF.
What is the InChIKey of (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is RFIYXVZICUJXSV-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16FNO4S/c1-9(8(12)13)4-2-6-11(9)16(14,15)7-3-5-10/h2-7H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 253.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-fluoropropylsulfonyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167861942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).