tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C17H31NO7 — CID 56963828

IUPACtert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CO)COC1(C)C
InChIInChI=1S/C17H31NO7/c1-15(2,3)25-14(21)18-10(9-22-16(18,4)5)12-13(11(20)8-19)24-17(6,7)23-12/h10-13,19-20H,8-9H2,1-7H3/t10-,11+,12-,13+/m0/s1
InChIKeyGMXKQFYGATVHSP-QNWHQSFQSA-N
MW361.44 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 56963828) has the molecular formula C17H31NO7 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID56963828
Molecular FormulaC17H31NO7
Molecular Weight361.44 g/mol
Exact Mass361.21
IUPAC Nametert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CO)COC1(C)C
InChIInChI=1S/C17H31NO7/c1-15(2,3)25-14(21)18-10(9-22-16(18,4)5)12-13(11(20)8-19)24-17(6,7)23-12/h10-13,19-20H,8-9H2,1-7H3/t10-,11+,12-,13+/m0/s1
InChIKeyGMXKQFYGATVHSP-QNWHQSFQSA-N
XLogP1.23
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3aS,4R,6aR)-tert-butyl 4-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 11022063
3-[3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1,3-dihydroxy-2-methylpropyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123225469
tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209602
tert-butyl (4S)-4-[(1S,2S,3R)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209605
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2S,3S)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931217
tert-butyl (4R)-2,2-dimethyl-4-[(1R,2R,3R)-1,2,3-trihydroxy-4,4-dimethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 134931218
tert-butyl (4S)-4-[(1S,2S,3S)-3-hydroxy-1,2-bis(methoxymethoxy)pent-4-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135012249
3-Propan-2-yl-5-(1,2,3,4-tetrahydroxybutyl)-1,3-oxazolidin-2-one
CID 13753594
3-Tert-butyl-5-(1,2,3,4-tetrahydroxybutyl)-1,3-oxazolidin-2-one
CID 13753596
5H-1,3-Dioxolo[4,5-c]pyrrole-5-carboxylic acid,tetrahydro-4-(hydroxymethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester,[3aS-(3aa,4b,6aa)]-
CID 15596327
tert-butyl (3aS,4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 15596328
tert-butyl (3aS,4S,6R,6aR)-4-(acetyloxymethyl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25053375

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 56963828) is tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CO)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GMXKQFYGATVHSP-QNWHQSFQSA-N. The full InChI is InChI=1S/C17H31NO7/c1-15(2,3)25-14(21)18-10(9-22-16(18,4)5)12-13(11(20)8-19)24-17(6,7)23-12/h10-13,19-20H,8-9H2,1-7H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 56963828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).