(3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

C10H18FNO4S — CID 122103735

IUPAC(3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CCCCF)C[C@H]1C(=O)O
InChIInChI=1S/C10H18FNO4S/c1-8-6-12(7-9(8)10(13)14)17(15,16)5-3-2-4-11/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyYDOMNFYTXMMHDD-RKDXNWHRSA-N
MW267.32 g/mol
LogP0.72
Rot. Bonds6

About (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103735) has the molecular formula C10H18FNO4S and a molecular weight of 267.32 g/mol. Its IUPAC name is (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103735
Molecular FormulaC10H18FNO4S
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC Name(3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)CCCCF)C[C@H]1C(=O)O
InChIInChI=1S/C10H18FNO4S/c1-8-6-12(7-9(8)10(13)14)17(15,16)5-3-2-4-11/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyYDOMNFYTXMMHDD-RKDXNWHRSA-N
XLogP0.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
(3R,4R)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3,4-dicarboxylic acid
CID 91471055
(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-(2-Methoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227062
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
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-(2-Ethoxyethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709615

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 122103735) is (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)CCCCF)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YDOMNFYTXMMHDD-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H18FNO4S/c1-8-6-12(7-9(8)10(13)14)17(15,16)5-3-2-4-11/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-fluorobutylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).