[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone

C12H21F2N3O3 — CID 163642437

IUPAC[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone
SMILESCO[C@H]1CCN(C(=O)C2CC[N-][NH+]2CCO)CC1(F)F
InChIInChI=1S/C12H21F2N3O3/c1-20-10-3-5-16(8-12(10,13)14)11(19)9-2-4-15-17(9)6-7-18/h9-10,17-18H,2-8H2,1H3/t9?,10-/m0/s1
InChIKeyIFKPCCSYZHVPAF-AXDSSHIGSA-N
MW293.31 g/mol
LogP-1.19
Rot. Bonds4

About [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone

[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone (PubChem CID 163642437) has the molecular formula C12H21F2N3O3 and a molecular weight of 293.31 g/mol. Its IUPAC name is [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone.

Molecular Properties

Compound Name[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone
PubChem CID163642437
Molecular FormulaC12H21F2N3O3
Molecular Weight293.31 g/mol
Exact Mass293.16
IUPAC Name[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone
SMILESCO[C@H]1CCN(C(=O)C2CC[N-][NH+]2CCO)CC1(F)F
InChIInChI=1S/C12H21F2N3O3/c1-20-10-3-5-16(8-12(10,13)14)11(19)9-2-4-15-17(9)6-7-18/h9-10,17-18H,2-8H2,1H3/t9?,10-/m0/s1
InChIKeyIFKPCCSYZHVPAF-AXDSSHIGSA-N
XLogP-1.19
TPSA68.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-3-yl]methanone
CID 121247092
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-(5-methyl-1,2,4-triazolidin-3-yl)methanone
CID 139353552
1-(4-ethoxy-3,3-difluoropiperidin-1-yl)-2-hydroxyethanone
CID 145052655
[(4S)-3,3-difluoro-1-(3-hydroxypropanoyl)piperidin-4-yl] hypoiodite
CID 121246761
cyclopentyl-(3,3-difluoro-4-propan-2-yloxypiperidin-1-yl)methanone
CID 162278259
1-[(4S)-3,3-difluoro-4-(2-iodoethoxy)piperidin-1-yl]propane-1,2-dione
CID 162572350
(2S)-1-[(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 129256181
1-tert-butyl-3,3-difluoro-4-methoxypiperidine
CID 146520406
[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl] hypoiodite
CID 121246905
1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one;ethane
CID 145052480
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
(1-cyclononyl-1,2,4-triazolidin-3-yl)-[(4S)-3,3-difluoro-4-propan-2-yloxypiperidin-1-yl]methanone
CID 135291674

Frequently Asked Questions

What is the IUPAC name of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone?
The IUPAC name of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone (CID 163642437) is [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone.
What is the SMILES notation for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone?
The canonical SMILES for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone is CO[C@H]1CCN(C(=O)C2CC[N-][NH+]2CCO)CC1(F)F.
What is the InChIKey of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone?
The InChIKey is IFKPCCSYZHVPAF-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H21F2N3O3/c1-20-10-3-5-16(8-12(10,13)14)11(19)9-2-4-15-17(9)6-7-18/h9-10,17-18H,2-8H2,1H3/t9?,10-/m0/s1.
What are the key properties of [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone?
[(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone has a molecular weight of 293.31 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3,3-difluoro-4-methoxypiperidin-1-yl]-[2-(2-hydroxyethyl)pyrazolidin-2-ium-1-id-3-yl]methanone is sourced from PubChem (CID 163642437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).