tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C18H34N2O8 — CID 102525375

IUPACtert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(OCC)[C@@H]([C@@H](O)[C@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C18H34N2O8/c1-9-25-15(26-10-2)13(20(23)24)14(21)12-11(3)27-18(7,8)19(12)16(22)28-17(4,5)6/h11-15,21H,9-10H2,1-8H3/t11-,12-,13-,14+/m1/s1
InChIKeyGTKLIPOXGWNUHQ-SYQHCUMBSA-N
MW406.48 g/mol
LogP2.15
Rot. Bonds8

About tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102525375) has the molecular formula C18H34N2O8 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102525375
Molecular FormulaC18H34N2O8
Molecular Weight406.48 g/mol
Exact Mass406.23
IUPAC Nametert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(OCC)[C@@H]([C@@H](O)[C@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C18H34N2O8/c1-9-25-15(26-10-2)13(20(23)24)14(21)12-11(3)27-18(7,8)19(12)16(22)28-17(4,5)6/h11-15,21H,9-10H2,1-8H3/t11-,12-,13-,14+/m1/s1
InChIKeyGTKLIPOXGWNUHQ-SYQHCUMBSA-N
XLogP2.15
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R,5R)-4-[(1R)-2-acetamido-3,3-diethoxy-1-hydroxypropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 171379504
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
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
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,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
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 (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 (4S,5S)-4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95772400
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
(2R)-3-[(4S,5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yl-1,3-oxazolidin-5-yl]-2-methylpropanoic acid
CID 11198274

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 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) is tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CCOC(OCC)[C@@H]([C@@H](O)[C@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GTKLIPOXGWNUHQ-SYQHCUMBSA-N. The full InChI is InChI=1S/C18H34N2O8/c1-9-25-15(26-10-2)13(20(23)24)14(21)12-11(3)27-18(7,8)19(12)16(22)28-17(4,5)6/h11-15,21H,9-10H2,1-8H3/t11-,12-,13-,14+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[(1S,2R)-3,3-diethoxy-1-hydroxy-2-nitropropyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102525375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).