(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one

C16H19NO4 — CID 102267768

IUPAC(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
SMILESO=C1OC[C@H]2[C@@H]1[C@H]([C@@H]1CCCO1)ON2Cc1ccccc1
InChIInChI=1S/C16H19NO4/c18-16-14-12(10-20-16)17(9-11-5-2-1-3-6-11)21-15(14)13-7-4-8-19-13/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14+,15-/m0/s1
InChIKeyNJRYGQKDXWSOCH-XQLPTFJDSA-N
MW289.33 g/mol
LogP1.52
Rot. Bonds3

About (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one

(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one (PubChem CID 102267768) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one.

Molecular Properties

Compound Name(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
PubChem CID102267768
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
SMILESO=C1OC[C@H]2[C@@H]1[C@H]([C@@H]1CCCO1)ON2Cc1ccccc1
InChIInChI=1S/C16H19NO4/c18-16-14-12(10-20-16)17(9-11-5-2-1-3-6-11)21-15(14)13-7-4-8-19-13/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14+,15-/m0/s1
InChIKeyNJRYGQKDXWSOCH-XQLPTFJDSA-N
XLogP1.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one with MolForge

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Related Compounds

(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
(3R,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923897
(3S,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924958
(3R,3aR,6aR)-2-benzyl-3-phenyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134925203
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
ethyl (3S,3aR,6R,6aS)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
CID 15866809
(3S,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426907
(3S,3aR,6aR)-2-benzyl-3-propan-2-yl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134923896
(3S,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924519
(3R,3aR,6aR)-2-benzyl-3-tert-butyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924520
tert-butyl 2-[(3S,3aR,4S,6aS)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 134924649
(3S,3aR,6aR)-2-benzyl-3-ethyl-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134925341

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The IUPAC name of (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one (CID 102267768) is (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one.
What is the SMILES notation for (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The canonical SMILES for (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one is O=C1OC[C@H]2[C@@H]1[C@H]([C@@H]1CCCO1)ON2Cc1ccccc1.
What is the InChIKey of (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
The InChIKey is NJRYGQKDXWSOCH-XQLPTFJDSA-N. The full InChI is InChI=1S/C16H19NO4/c18-16-14-12(10-20-16)17(9-11-5-2-1-3-6-11)21-15(14)13-7-4-8-19-13/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14+,15-/m0/s1.
What are the key properties of (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one?
(3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one has a molecular weight of 289.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-1-benzyl-3-[(2S)-oxolan-2-yl]-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one is sourced from PubChem (CID 102267768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).