(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

C22H28N2O4 — CID 124791762

IUPAC(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESO=C1N[C@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)N2CCC[C@@H](CO)C2)Oc2ccccc21
InChIInChI=1S/C22H28N2O4/c25-13-14-4-3-9-24(12-14)21(27)18-10-16-8-7-15(18)11-22(16)23-20(26)17-5-1-2-6-19(17)28-22/h1-2,5-6,14-16,18,25H,3-4,7-13H2,(H,23,26)/t14-,15-,16+,18-,22-/m1/s1
InChIKeyHUYHDPLYJUOAJW-DYIOZPFISA-N
MW384.48 g/mol
LogP2.17
Rot. Bonds2

About (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (PubChem CID 124791762) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
PubChem CID124791762
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESO=C1N[C@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)N2CCC[C@@H](CO)C2)Oc2ccccc21
InChIInChI=1S/C22H28N2O4/c25-13-14-4-3-9-24(12-14)21(27)18-10-16-8-7-15(18)11-22(16)23-20(26)17-5-1-2-6-19(17)28-22/h1-2,5-6,14-16,18,25H,3-4,7-13H2,(H,23,26)/t14-,15-,16+,18-,22-/m1/s1
InChIKeyHUYHDPLYJUOAJW-DYIOZPFISA-N
XLogP2.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one with MolForge

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Related Compounds

(1'S,2R,4'R,5'R)-5'-[(3R)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124792401
(1'R,2R,4'S,5'S)-5'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98069450
ethyl 1-(4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carbonyl)piperidine-3-carboxylate
CID 110220291
(1'R,2S,4'S,5'R)-5'-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124913794
(1'R,2R,2'R,4'S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124782293
(1'S,2R,2'S,4'R)-4-oxo-N-(pyridin-3-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069390
(1'S,2R,2'S,4'R)-N-(2-methylbut-3-yn-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124823774
4-oxo-N-(thiophen-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220260
(1'S,2R,2'R,4'R)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124815094
(2R)-5'-(3-methylpiperidine-1-carbonyl)spiro[1,3-dihydroquinazoline-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110244872
(1'S,2R,2'R,4'R)-N-(5-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124912814
N-[(5-methylfuran-2-yl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220324

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (CID 124791762) is (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is O=C1N[C@]2(C[C@H]3CC[C@H]2C[C@H]3C(=O)N2CCC[C@@H](CO)C2)Oc2ccccc21.
What is the InChIKey of (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is HUYHDPLYJUOAJW-DYIOZPFISA-N. The full InChI is InChI=1S/C22H28N2O4/c25-13-14-4-3-9-24(12-14)21(27)18-10-16-8-7-15(18)11-22(16)23-20(26)17-5-1-2-6-19(17)28-22/h1-2,5-6,14-16,18,25H,3-4,7-13H2,(H,23,26)/t14-,15-,16+,18-,22-/m1/s1.
What are the key properties of (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
(1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 384.48 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,4'R,5'R)-5'-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 124791762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).