[(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium

C13H23F2N2O7+ — CID 171433946

IUPAC[(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium
SMILES[NH3+][C@H]1CCCN(CC(F)(F)[C@]2(O)O[C@@H](C(O)CO)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C13H22F2N2O7/c14-12(15,5-17-3-1-2-6(16)11(17)22)13(23)10(21)8(20)9(24-13)7(19)4-18/h6-10,18-21,23H,1-5,16H2/p+1/t6-,7?,8-,9-,10+,13+/m0/s1
InChIKeyRBRQZKHBKFYVDW-NKCIDJROSA-O
MW357.33 g/mol
LogP-3.98
Rot. Bonds5

About [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium

[(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium (PubChem CID 171433946) has the molecular formula C13H23F2N2O7+ and a molecular weight of 357.33 g/mol. Its IUPAC name is [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium.

Molecular Properties

Compound Name[(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium
PubChem CID171433946
Molecular FormulaC13H23F2N2O7+
Molecular Weight357.33 g/mol
Exact Mass357.15
IUPAC Name[(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium
SMILES[NH3+][C@H]1CCCN(CC(F)(F)[C@]2(O)O[C@@H](C(O)CO)[C@H](O)[C@H]2O)C1=O
InChIInChI=1S/C13H22F2N2O7/c14-12(15,5-17-3-1-2-6(16)11(17)22)13(23)10(21)8(20)9(24-13)7(19)4-18/h6-10,18-21,23H,1-5,16H2/p+1/t6-,7?,8-,9-,10+,13+/m0/s1
InChIKeyRBRQZKHBKFYVDW-NKCIDJROSA-O
XLogP-3.98
TPSA158.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.33
LogP ≤ 5-3.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium?
The IUPAC name of [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium (CID 171433946) is [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium.
What is the SMILES notation for [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium?
The canonical SMILES for [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium is [NH3+][C@H]1CCCN(CC(F)(F)[C@]2(O)O[C@@H](C(O)CO)[C@H](O)[C@H]2O)C1=O.
What is the InChIKey of [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium?
The InChIKey is RBRQZKHBKFYVDW-NKCIDJROSA-O. The full InChI is InChI=1S/C13H22F2N2O7/c14-12(15,5-17-3-1-2-6(16)11(17)22)13(23)10(21)8(20)9(24-13)7(19)4-18/h6-10,18-21,23H,1-5,16H2/p+1/t6-,7?,8-,9-,10+,13+/m0/s1.
What are the key properties of [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium?
[(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium has a molecular weight of 357.33 g/mol, XLogP of -3.98, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroethyl]-2-oxopiperidin-3-yl]azanium is sourced from PubChem (CID 171433946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).