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

C25H29NO5 — CID 10836048

IUPACtert-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
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1[C@@H](CC(=O)OC(C)(C)C)ON2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29NO5/c1-16-21-19(15-20(27)30-25(2,3)4)31-26(23(21)24(28)29-16)22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21-23H,15H2,1-4H3/t16-,19+,21-,23+/m0/s1
InChIKeyCJZSFLKIVMYSOM-DTPUHQDNSA-N
MW423.51 g/mol
LogP4.05
Rot. Bonds5

About 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

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 (PubChem CID 10836048) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10836048
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-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
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1[C@@H](CC(=O)OC(C)(C)C)ON2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29NO5/c1-16-21-19(15-20(27)30-25(2,3)4)31-26(23(21)24(28)29-16)22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21-23H,15H2,1-4H3/t16-,19+,21-,23+/m0/s1
InChIKeyCJZSFLKIVMYSOM-DTPUHQDNSA-N
XLogP4.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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
(3aR,4S,6aS)-3-(hydroxymethyl)-4-methyl-1-[1-(3-methylphenyl)ethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;ethane
CID 143170129
tert-butyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-2-yl]acetate
CID 101453201
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 (3S)-4-oxo-3-phenylbutanoate
CID 165121865
[(3S,6S,7R,8S)-8-ethyl-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] benzoate
CID 158373755
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
CID 174500905
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OC(=O)[C@H]2[C@@H]1[C@@H](CC(=O)OC(C)(C)C)ON2C(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CJZSFLKIVMYSOM-DTPUHQDNSA-N. The full InChI is InChI=1S/C25H29NO5/c1-16-21-19(15-20(27)30-25(2,3)4)31-26(23(21)24(28)29-16)22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21-23H,15H2,1-4H3/t16-,19+,21-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 423.51 g/mol, XLogP of 4.05, 5 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-benzhydryl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate is sourced from PubChem (CID 10836048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).