(4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one

C21H27FN2O5 — CID 95801000

IUPAC(4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)N1CCC(O)(c2cccnc2F)CC1
InChIInChI=1S/C21H27FN2O5/c1-19(2)13-21(7-11-28-19)15(12-16(25)29-21)18(26)24-9-5-20(27,6-10-24)14-4-3-8-23-17(14)22/h3-4,8,15,27H,5-7,9-13H2,1-2H3/t15-,21-/m0/s1
InChIKeyLLKKCSMZGARLQD-BTYIYWSLSA-N
MW406.45 g/mol
LogP1.92
Rot. Bonds2

About (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one

(4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one (PubChem CID 95801000) has the molecular formula C21H27FN2O5 and a molecular weight of 406.45 g/mol. Its IUPAC name is (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
PubChem CID95801000
Molecular FormulaC21H27FN2O5
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name(4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)N1CCC(O)(c2cccnc2F)CC1
InChIInChI=1S/C21H27FN2O5/c1-19(2)13-21(7-11-28-19)15(12-16(25)29-21)18(26)24-9-5-20(27,6-10-24)14-4-3-8-23-17(14)22/h3-4,8,15,27H,5-7,9-13H2,1-2H3/t15-,21-/m0/s1
InChIKeyLLKKCSMZGARLQD-BTYIYWSLSA-N
XLogP1.92
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one (CID 95801000) is (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one is CC1(C)C[C@]2(CCO1)OC(=O)C[C@H]2C(=O)N1CCC(O)(c2cccnc2F)CC1.
What is the InChIKey of (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The InChIKey is LLKKCSMZGARLQD-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H27FN2O5/c1-19(2)13-21(7-11-28-19)15(12-16(25)29-21)18(26)24-9-5-20(27,6-10-24)14-4-3-8-23-17(14)22/h3-4,8,15,27H,5-7,9-13H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one?
(4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one has a molecular weight of 406.45 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 95801000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).