(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one

C16H19NO3 — CID 102012783

IUPAC(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one
SMILESO=C1OC[C@@H](c2ccccc2)N2OC3(CCCC3)C[C@H]12
InChIInChI=1S/C16H19NO3/c18-15-13-10-16(8-4-5-9-16)20-17(13)14(11-19-15)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1
InChIKeyDHSKKCRDWVZJAG-KGLIPLIRSA-N
MW273.33 g/mol
LogP2.60
Rot. Bonds1

About (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one

(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one (PubChem CID 102012783) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one
PubChem CID102012783
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one
SMILESO=C1OC[C@@H](c2ccccc2)N2OC3(CCCC3)C[C@H]12
InChIInChI=1S/C16H19NO3/c18-15-13-10-16(8-4-5-9-16)20-17(13)14(11-19-15)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1
InChIKeyDHSKKCRDWVZJAG-KGLIPLIRSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one with MolForge

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Related Compounds

(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 100932164
(1R,2S,6S,9R)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-one
CID 10890601
(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 25179616
(4R,9aS)-9a-ethyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
CID 10038190
(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
CID 134864071
(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 101115156
(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one
CID 15537521
(4R,9aR)-9a-benzyl-4-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,4]oxazin-1-one
CID 10064690
(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one
CID 102001597
(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
CID 10729053
(4R,8aR)-4,8a-diphenyl-3,4,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,6-dione
CID 102505304
(4R)-3-[[2-[[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]methyl]-4-phenyl-1,3-oxazolidin-2-one
CID 138601240

Frequently Asked Questions

What is the IUPAC name of (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one?
The IUPAC name of (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one (CID 102012783) is (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one.
What is the SMILES notation for (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one?
The canonical SMILES for (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one is O=C1OC[C@@H](c2ccccc2)N2OC3(CCCC3)C[C@H]12.
What is the InChIKey of (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one?
The InChIKey is DHSKKCRDWVZJAG-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15-13-10-16(8-4-5-9-16)20-17(13)14(11-19-15)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m1/s1.
What are the key properties of (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one?
(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one has a molecular weight of 273.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one is sourced from PubChem (CID 102012783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).