(2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid

C10H16F3NO4S — CID 83068696

IUPAC(2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)5-3-7-19(17,18)14-6-2-1-4-8(14)9(15)16/h8H,1-7H2,(H,15,16)/t8-/m0/s1
InChIKeyRDNRCVMAUBZXAX-QMMMGPOBSA-N
MW303.30 g/mol
LogP1.60
Rot. Bonds5

About (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid

(2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 83068696) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
PubChem CID83068696
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name(2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)5-3-7-19(17,18)14-6-2-1-4-8(14)9(15)16/h8H,1-7H2,(H,15,16)/t8-/m0/s1
InChIKeyRDNRCVMAUBZXAX-QMMMGPOBSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid (CID 83068696) is (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is RDNRCVMAUBZXAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c11-10(12,13)5-3-7-19(17,18)14-6-2-1-4-8(14)9(15)16/h8H,1-7H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid?
(2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 83068696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).