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

C19H25NO5 — CID 10569663

IUPACtert-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
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1[C@@H](CC(=O)OC(C)(C)C)ON2Cc1ccccc1
InChIInChI=1S/C19H25NO5/c1-12-16-14(10-15(21)24-19(2,3)4)25-20(17(16)18(22)23-12)11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,10-11H2,1-4H3/t12-,14+,16-,17+/m0/s1
InChIKeyDHMJTETZCQRXBX-JSQNDZKTSA-N
MW347.41 g/mol
LogP2.46
Rot. Bonds4

About 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

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 (PubChem CID 10569663) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10569663
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-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
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1[C@@H](CC(=O)OC(C)(C)C)ON2Cc1ccccc1
InChIInChI=1S/C19H25NO5/c1-12-16-14(10-15(21)24-19(2,3)4)25-20(17(16)18(22)23-12)11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,10-11H2,1-4H3/t12-,14+,16-,17+/m0/s1
InChIKeyDHMJTETZCQRXBX-JSQNDZKTSA-N
XLogP2.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzhydryl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10836048
tert-butyl 2-[(3R,3aR,4S,6aS)-4-methyl-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10689946
tert-butyl 2-[(3S,3aS,4S,6aR)-4-methyl-6-oxo-1-[(1R)-1-phenylethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10618588
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
CID 69020418
(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[(3-iodophenyl)methyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(Z,2S)-5-[tert-butyl(dimethyl)silyl]oxypent-3-en-2-ol;N-[(3-iodophenyl)methyl]-2-methoxy-2-oxoethanimine oxide
CID 159493199
4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl (3R,7R,10R,13S)-4-benzyl-2-oxo-5-oxa-1,4-diazatricyclo[8.3.0.03,7]tridecane-13-carboxylate
CID 11383608
tert-butyl (4R,5R)-1-benzyl-4,5-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 11726832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OC(=O)[C@H]2[C@@H]1[C@@H](CC(=O)OC(C)(C)C)ON2Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DHMJTETZCQRXBX-JSQNDZKTSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-16-14(10-15(21)24-19(2,3)4)25-20(17(16)18(22)23-12)11-13-8-6-5-7-9-13/h5-9,12,14,16-17H,10-11H2,1-4H3/t12-,14+,16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 347.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10569663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).