tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C20H38N2O7 — CID 171379504

IUPACtert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(OCC)C(NC(C)=O)[C@@H](O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O7/c1-10-26-17(27-11-2)14(21-13(4)23)16(24)15-12(3)28-20(8,9)22(15)18(25)29-19(5,6)7/h12,14-17,24H,10-11H2,1-9H3,(H,21,23)/t12-,14?,15+,16-/m1/s1
InChIKeyGHOZWULDZRUIQI-QSBXLFSZSA-N
MW418.53 g/mol
LogP2.01
Rot. Bonds8

About tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 171379504) has the molecular formula C20H38N2O7 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID171379504
Molecular FormulaC20H38N2O7
Molecular Weight418.53 g/mol
Exact Mass418.27
IUPAC Nametert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(OCC)C(NC(C)=O)[C@@H](O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O7/c1-10-26-17(27-11-2)14(21-13(4)23)16(24)15-12(3)28-20(8,9)22(15)18(25)29-19(5,6)7/h12,14-17,24H,10-11H2,1-9H3,(H,21,23)/t12-,14?,15+,16-/m1/s1
InChIKeyGHOZWULDZRUIQI-QSBXLFSZSA-N
XLogP2.01
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 102525375
tert-butyl (4S,5S)-4-[(E,1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypent-3-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10048288
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (4S,5R)-4-[[2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11419025
2-[(4R,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]acetic acid
CID 14237856
tert-butyl (4S,5R)-4-[(E,1R)-4-methoxy-1-methylsulfonyloxy-4-oxobut-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10916548
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
tert-butyl (4R,5R)-4-[(1R)-1-(benzylamino)prop-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 101074532
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl 2,2,5-trimethyl-4-[[(N'-methylcarbamimidoyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 111466046
tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;(2R,3R)-3-methylpent-4-en-2-ol
CID 158619626

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 171379504) is tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CCOC(OCC)C(NC(C)=O)[C@@H](O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GHOZWULDZRUIQI-QSBXLFSZSA-N. The full InChI is InChI=1S/C20H38N2O7/c1-10-26-17(27-11-2)14(21-13(4)23)16(24)15-12(3)28-20(8,9)22(15)18(25)29-19(5,6)7/h12,14-17,24H,10-11H2,1-9H3,(H,21,23)/t12-,14?,15+,16-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 171379504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).