(2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid

C9H16F2N2O2 — CID 175574973

IUPAC(2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid
SMILESCC1CN(C(=O)O)[C@@H](C)C(CN)C1(F)F
InChIInChI=1S/C9H16F2N2O2/c1-5-4-13(8(14)15)6(2)7(3-12)9(5,10)11/h5-7H,3-4,12H2,1-2H3,(H,14,15)/t5?,6-,7?/m0/s1
InChIKeyQAVUMZYDTOYTLA-HUDPQJTASA-N
MW222.23 g/mol
LogP1.21
Rot. Bonds1

About (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid

(2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid (PubChem CID 175574973) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid
PubChem CID175574973
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name(2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid
SMILESCC1CN(C(=O)O)[C@@H](C)C(CN)C1(F)F
InChIInChI=1S/C9H16F2N2O2/c1-5-4-13(8(14)15)6(2)7(3-12)9(5,10)11/h5-7H,3-4,12H2,1-2H3,(H,14,15)/t5?,6-,7?/m0/s1
InChIKeyQAVUMZYDTOYTLA-HUDPQJTASA-N
XLogP1.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-(2-amino-3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 49761156
Tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 129320026
Tert-butyl 4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 21054727
tert-Butyl cis-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 58440254
tert-Butyl (3R,4S)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 58699962
4-[(2,2,2-Trifluoroethylamino)methyl]piperidine-1-carboxylic acid
CID 66728494
Tert-butyl-[5-(fluoromethyl)piperidin-3-yl]carbamic acid
CID 68420391
tert-butyl-[(3R,5S)-5-(fluoromethyl)piperidin-3-yl]carbamic acid
CID 68420392
[(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid
CID 68704316
[(2R)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid
CID 68704318
[2-(Fluoromethyl)-1-methylpiperidin-4-yl]methylcarbamic acid
CID 68841152
[2-[(4,4-Difluoropiperidin-1-yl)methyl]cyclohexyl]carbamic acid
CID 69089254

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid (CID 175574973) is (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid is CC1CN(C(=O)O)[C@@H](C)C(CN)C1(F)F.
What is the InChIKey of (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid?
The InChIKey is QAVUMZYDTOYTLA-HUDPQJTASA-N. The full InChI is InChI=1S/C9H16F2N2O2/c1-5-4-13(8(14)15)6(2)7(3-12)9(5,10)11/h5-7H,3-4,12H2,1-2H3,(H,14,15)/t5?,6-,7?/m0/s1.
What are the key properties of (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid?
(2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid has a molecular weight of 222.23 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(aminomethyl)-4,4-difluoro-2,5-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 175574973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).