(3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid

C12H20F2N2O3 — CID 174172869

IUPAC(3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC2CCOCC2)[C@@H](C(F)F)C1
InChIInChI=1S/C12H20F2N2O3/c13-11(14)10-8-16(12(17)18)4-3-15(10)7-9-1-5-19-6-2-9/h9-11H,1-8H2,(H,17,18)/t10-/m1/s1
InChIKeyFTUOPDNQJFHSQI-SNVBAGLBSA-N
MW278.30 g/mol
LogP1.34
Rot. Bonds3

About (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid

(3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid (PubChem CID 174172869) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
PubChem CID174172869
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC2CCOCC2)[C@@H](C(F)F)C1
InChIInChI=1S/C12H20F2N2O3/c13-11(14)10-8-16(12(17)18)4-3-15(10)7-9-1-5-19-6-2-9/h9-11H,1-8H2,(H,17,18)/t10-/m1/s1
InChIKeyFTUOPDNQJFHSQI-SNVBAGLBSA-N
XLogP1.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(difluoromethyl)-4-methyl-1-(oxan-4-ylmethyl)piperazine tritetrafluoroborate
CID 174172876
2-(difluoromethyl)-1-(oxan-4-ylmethyl)piperazine
CID 174203443
(2R)-2-(difluoromethyl)-1-[[(3R)-oxolan-3-yl]methyl]pyrrolidine
CID 129348729
2-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 62386446
(3R)-4-(cyclohexylmethyl)-3-(methoxymethyl)piperazine-1-carboxylic acid
CID 175485244
1-(oxan-4-ylmethyl)-2-propan-2-ylpyrrolidine
CID 91322429
(3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 175504992
methyl 1-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
CID 62385917
1-(oxan-4-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568256
2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 174215008
1-[1-(oxan-4-ylmethyl)piperidin-2-yl]ethanone
CID 63845675
1-(oxolan-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 61313231

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid (CID 174172869) is (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(CC2CCOCC2)[C@@H](C(F)F)C1.
What is the InChIKey of (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid?
The InChIKey is FTUOPDNQJFHSQI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c13-11(14)10-8-16(12(17)18)4-3-15(10)7-9-1-5-19-6-2-9/h9-11H,1-8H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid?
(3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 174172869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).