(3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid

C7H13FN2O2 — CID 68807075

IUPAC(3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C[C@H]1CF
InChIInChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)5-6(9)4-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m1/s1
InChIKeyPUBQRNARMLCIPA-ZCFIWIBFSA-N
MW176.19 g/mol
LogP0.25
Rot. Bonds1

About (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid

(3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid (PubChem CID 68807075) has the molecular formula C7H13FN2O2 and a molecular weight of 176.19 g/mol. Its IUPAC name is (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
PubChem CID68807075
Molecular FormulaC7H13FN2O2
Molecular Weight176.19 g/mol
Exact Mass176.10
IUPAC Name(3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C[C@H]1CF
InChIInChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)5-6(9)4-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m1/s1
InChIKeyPUBQRNARMLCIPA-ZCFIWIBFSA-N
XLogP0.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-1-piperazinecarboxylic acid
CID 6453585
4-(2-Fluoroethyl)piperazine-1-carboxylic acid
CID 45099648
4-Cyclopropyl-2-fluoropiperazine-1-carboxylic acid
CID 67249787
4-(3,3,3-Trifluoropropyl)piperazine-1-carboxylic acid
CID 69934576
3-(Fluoromethyl)-4-methylpiperazine-1-carboxylic acid
CID 77557155
2-Tert-butyl-4-(2-fluoroethyl)piperazine-1-carboxylic acid
CID 86644805
2-Fluoro-4-methylpiperazine-1-carboxylic acid
CID 87324699
(2R,5R)-5-(difluoromethyl)-2-methylpiperazine-1-carboxylic acid
CID 89157233
(2R,5R)-5-(fluoromethyl)-2-methylpiperazine-1-carboxylic acid
CID 89157436
2-Methyl-5-(trifluoromethyl)piperazine-1-carboxylic acid
CID 90021728
(2S)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylic acid
CID 126504815
3-(Difluoromethyl)-4-methylpiperazine-1-carboxylic acid
CID 126510047

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid (CID 68807075) is (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid is CN1CCN(C(=O)O)C[C@H]1CF.
What is the InChIKey of (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The InChIKey is PUBQRNARMLCIPA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13FN2O2/c1-9-2-3-10(7(11)12)5-6(9)4-8/h6H,2-5H2,1H3,(H,11,12)/t6-/m1/s1.
What are the key properties of (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
(3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid has a molecular weight of 176.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68807075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).