(3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid

C10H16F3NO4S — CID 83068259

IUPAC(3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)4-2-6-19(17,18)14-5-1-3-8(7-14)9(15)16/h8H,1-7H2,(H,15,16)/t8-/m0/s1
InChIKeyMMLRMHSCAGQSTF-QMMMGPOBSA-N
MW303.30 g/mol
LogP1.46
Rot. Bonds5

About (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid

(3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid (PubChem CID 83068259) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid
PubChem CID83068259
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name(3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)4-2-6-19(17,18)14-5-1-3-8(7-14)9(15)16/h8H,1-7H2,(H,15,16)/t8-/m0/s1
InChIKeyMMLRMHSCAGQSTF-QMMMGPOBSA-N
XLogP1.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid (CID 83068259) is (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid?
The InChIKey is MMLRMHSCAGQSTF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c11-10(12,13)4-2-6-19(17,18)14-5-1-3-8(7-14)9(15)16/h8H,1-7H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid?
(3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 83068259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).