(3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid

C16H25F2N3O2 — CID 167966214

IUPAC(3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1C[C@H](C(=O)O)CN(Cc2ccn(CC(F)F)n2)C1
InChIInChI=1S/C16H25F2N3O2/c1-16(2,3)12-6-11(15(22)23)7-20(8-12)9-13-4-5-21(19-13)10-14(17)18/h4-5,11-12,14H,6-10H2,1-3H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyBUEKZVJHYQVADU-NWDGAFQWSA-N
MW329.39 g/mol
LogP2.72
Rot. Bonds5

About (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid

(3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 167966214) has the molecular formula C16H25F2N3O2 and a molecular weight of 329.39 g/mol. Its IUPAC name is (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid
PubChem CID167966214
Molecular FormulaC16H25F2N3O2
Molecular Weight329.39 g/mol
Exact Mass329.19
IUPAC Name(3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)[C@@H]1C[C@H](C(=O)O)CN(Cc2ccn(CC(F)F)n2)C1
InChIInChI=1S/C16H25F2N3O2/c1-16(2,3)12-6-11(15(22)23)7-20(8-12)9-13-4-5-21(19-13)10-14(17)18/h4-5,11-12,14H,6-10H2,1-3H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyBUEKZVJHYQVADU-NWDGAFQWSA-N
XLogP2.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid (CID 167966214) is (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid is CC(C)(C)[C@@H]1C[C@H](C(=O)O)CN(Cc2ccn(CC(F)F)n2)C1.
What is the InChIKey of (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is BUEKZVJHYQVADU-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H25F2N3O2/c1-16(2,3)12-6-11(15(22)23)7-20(8-12)9-13-4-5-21(19-13)10-14(17)18/h4-5,11-12,14H,6-10H2,1-3H3,(H,22,23)/t11-,12+/m0/s1.
What are the key properties of (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid?
(3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 329.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-tert-butyl-1-[[1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 167966214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).