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

C20H27NO5 — CID 10618588

IUPACtert-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
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1[C@H](CC(=O)OC(C)(C)C)ON2[C@H](C)c1ccccc1
InChIInChI=1S/C20H27NO5/c1-12(14-9-7-6-8-10-14)21-18-17(13(2)24-19(18)23)15(26-21)11-16(22)25-20(3,4)5/h6-10,12-13,15,17-18H,11H2,1-5H3/t12-,13+,15+,17+,18-/m1/s1
InChIKeyIPXOIMDXCHIKCF-VFOQYASISA-N
MW361.44 g/mol
LogP3.03
Rot. Bonds4

About 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

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 (PubChem CID 10618588) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10618588
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-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
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1[C@H](CC(=O)OC(C)(C)C)ON2[C@H](C)c1ccccc1
InChIInChI=1S/C20H27NO5/c1-12(14-9-7-6-8-10-14)21-18-17(13(2)24-19(18)23)15(26-21)11-16(22)25-20(3,4)5/h6-10,12-13,15,17-18H,11H2,1-5H3/t12-,13+,15+,17+,18-/m1/s1
InChIKeyIPXOIMDXCHIKCF-VFOQYASISA-N
XLogP3.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-[(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,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
(3R,3aR,4S,6aS)-3-(hydroxymethyl)-1-[1-(3-iodophenyl)ethyl]-4-methyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 58597948
(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
methyl 5-(2-methoxy-2-oxoethyl)-2-oxo-3-(1-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 18474853
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OC(=O)[C@H]2[C@@H]1[C@H](CC(=O)OC(C)(C)C)ON2[C@H](C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IPXOIMDXCHIKCF-VFOQYASISA-N. The full InChI is InChI=1S/C20H27NO5/c1-12(14-9-7-6-8-10-14)21-18-17(13(2)24-19(18)23)15(26-21)11-16(22)25-20(3,4)5/h6-10,12-13,15,17-18H,11H2,1-5H3/t12-,13+,15+,17+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 361.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10618588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).