(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid

C8H13F2NO2 — CID 28869402

IUPAC(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(CC(F)F)C1
InChIInChI=1S/C8H13F2NO2/c9-7(10)5-11-3-1-2-6(4-11)8(12)13/h6-7H,1-5H2,(H,12,13)/t6-/m0/s1
InChIKeyYRZSUTLPFPVMOD-LURJTMIESA-N
MW193.19 g/mol
LogP1.05
Rot. Bonds3

About (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid

(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid (PubChem CID 28869402) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
PubChem CID28869402
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(CC(F)F)C1
InChIInChI=1S/C8H13F2NO2/c9-7(10)5-11-3-1-2-6(4-11)8(12)13/h6-7H,1-5H2,(H,12,13)/t6-/m0/s1
InChIKeyYRZSUTLPFPVMOD-LURJTMIESA-N
XLogP1.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
(3S)-1-(cyclopentylmethyl)piperidine-3-carboxylic acid
CID 51441057
1-(3,3-difluoropropyl)azepane-4-carboxylic acid
CID 84686567
1-(cyclopropylmethyl)piperidine-3-carboxylic acid;hydrochloride
CID 53393263
1-(methoxymethyl)piperidine-3-carboxylic acid
CID 67043579
1-[2-(diethylamino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385879
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
(3S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 39247341
1-(3,3-difluorobutyl)piperidine-3-carboxylic acid
CID 84686575
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385889
1-(2-morpholin-4-yl-2-oxoethyl)piperidine-3-carboxylic acid
CID 43385913
1-[(E)-3-phosphonoprop-2-enyl]piperidine-3-carboxylic acid
CID 100935172

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid (CID 28869402) is (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(CC(F)F)C1.
What is the InChIKey of (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid?
The InChIKey is YRZSUTLPFPVMOD-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F2NO2/c9-7(10)5-11-3-1-2-6(4-11)8(12)13/h6-7H,1-5H2,(H,12,13)/t6-/m0/s1.
What are the key properties of (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid?
(3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid has a molecular weight of 193.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 28869402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).