1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid

C17H21FN2O4S — CID 134373673

IUPAC1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)N2CC[C@H](S(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C17H21FN2O4S/c18-13-3-5-14(6-4-13)25(24)15-7-9-20(11-15)17(23)19-8-1-2-12(10-19)16(21)22/h3-6,12,15H,1-2,7-11H2,(H,21,22)/t12?,15-,25?/m0/s1
InChIKeyZINHDTYCXOWTBC-GKEOXWTGSA-N
MW368.43 g/mol
LogP1.92
Rot. Bonds3

About 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid

1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid (PubChem CID 134373673) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
PubChem CID134373673
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC Name1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)N2CC[C@H](S(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C17H21FN2O4S/c18-13-3-5-14(6-4-13)25(24)15-7-9-20(11-15)17(23)19-8-1-2-12(10-19)16(21)22/h3-6,12,15H,1-2,7-11H2,(H,21,22)/t12?,15-,25?/m0/s1
InChIKeyZINHDTYCXOWTBC-GKEOXWTGSA-N
XLogP1.92
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid (CID 134373673) is 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)N2CC[C@H](S(=O)c3ccc(F)cc3)C2)C1.
What is the InChIKey of 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is ZINHDTYCXOWTBC-GKEOXWTGSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c18-13-3-5-14(6-4-13)25(24)15-7-9-20(11-15)17(23)19-8-1-2-12(10-19)16(21)22/h3-6,12,15H,1-2,7-11H2,(H,21,22)/t12?,15-,25?/m0/s1.
What are the key properties of 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid?
1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 134373673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).