[(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol

C18H25NO2 — CID 139190168

IUPAC[(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol
SMILESOC[C@H]1CCC[C@]12CCC[C@H]1C[C@H](c3ccccc3)ON12
InChIInChI=1S/C18H25NO2/c20-13-15-8-4-10-18(15)11-5-9-16-12-17(21-19(16)18)14-6-2-1-3-7-14/h1-3,6-7,15-17,20H,4-5,8-13H2/t15-,16+,17-,18+/m1/s1
InChIKeyOBMXWGNEBPDDSA-XDNAFOTISA-N
MW287.40 g/mol
LogP3.45
Rot. Bonds2

About [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol

[(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol (PubChem CID 139190168) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol.

Molecular Properties

Compound Name[(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol
PubChem CID139190168
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name[(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol
SMILESOC[C@H]1CCC[C@]12CCC[C@H]1C[C@H](c3ccccc3)ON12
InChIInChI=1S/C18H25NO2/c20-13-15-8-4-10-18(15)11-5-9-16-12-17(21-19(16)18)14-6-2-1-3-7-14/h1-3,6-7,15-17,20H,4-5,8-13H2/t15-,16+,17-,18+/m1/s1
InChIKeyOBMXWGNEBPDDSA-XDNAFOTISA-N
XLogP3.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol?
The IUPAC name of [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol (CID 139190168) is [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol.
What is the SMILES notation for [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol?
The canonical SMILES for [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol is OC[C@H]1CCC[C@]12CCC[C@H]1C[C@H](c3ccccc3)ON12.
What is the InChIKey of [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol?
The InChIKey is OBMXWGNEBPDDSA-XDNAFOTISA-N. The full InChI is InChI=1S/C18H25NO2/c20-13-15-8-4-10-18(15)11-5-9-16-12-17(21-19(16)18)14-6-2-1-3-7-14/h1-3,6-7,15-17,20H,4-5,8-13H2/t15-,16+,17-,18+/m1/s1.
What are the key properties of [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol?
[(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol has a molecular weight of 287.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol is sourced from PubChem (CID 139190168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).