2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid

C13H20F2N2O4 — CID 106813890

IUPAC2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(CC2CC(F)(F)C(=O)O2)C1
InChIInChI=1S/C13H20F2N2O4/c14-13(15)4-10(21-12(13)20)8-17-3-1-2-9(7-17)5-16-6-11(18)19/h9-10,16H,1-8H2,(H,18,19)
InChIKeyIGTFLLUWPITMMC-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.32
Rot. Bonds6

About 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid

2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813890) has the molecular formula C13H20F2N2O4 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
PubChem CID106813890
Molecular FormulaC13H20F2N2O4
Molecular Weight306.31 g/mol
Exact Mass306.14
IUPAC Name2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(CC2CC(F)(F)C(=O)O2)C1
InChIInChI=1S/C13H20F2N2O4/c14-13(15)4-10(21-12(13)20)8-17-3-1-2-9(7-17)5-16-6-11(18)19/h9-10,16H,1-8H2,(H,18,19)
InChIKeyIGTFLLUWPITMMC-UHFFFAOYSA-N
XLogP0.32
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813854
2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813917
2-[[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-3-yl]methylamino]acetic acid
CID 106814097
2-[(1-cycloheptylpiperidin-3-yl)methylamino]acetic acid
CID 106814208
3,3-difluoro-5-[(2-methylprop-2-enylamino)methyl]oxolan-2-one
CID 106492972
2-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813889
2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813867
2-[[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813786
2-[[1-(5-oxaspiro[3.5]nonan-8-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814138
2-[[1-(2,2,5,5-tetramethyloxolan-3-yl)piperidin-3-yl]methylamino]acetic acid
CID 106814212
2-[[1-(2-hydroxycycloheptyl)piperidin-3-yl]methylamino]acetic acid
CID 106813876
5-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 106492964

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid (CID 106813890) is 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(CC2CC(F)(F)C(=O)O2)C1.
What is the InChIKey of 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The InChIKey is IGTFLLUWPITMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O4/c14-13(15)4-10(21-12(13)20)8-17-3-1-2-9(7-17)5-16-6-11(18)19/h9-10,16H,1-8H2,(H,18,19).
What are the key properties of 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid has a molecular weight of 306.31 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).