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

C26H39NO8 — CID 135001485

IUPACtert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H39NO8/c1-9-30-22(28)21-20(33-26(7,8)34-21)19(31-15-17-13-11-10-12-14-17)18-16-32-25(5,6)27(18)23(29)35-24(2,3)4/h10-14,18-21H,9,15-16H2,1-8H3/t18-,19+,20+,21-/m1/s1
InChIKeyXPPNGNVQHBNTBQ-IVAOSVALSA-N
MW493.60 g/mol
LogP4.03
Rot. Bonds7

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

tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135001485) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135001485
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Nametert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H39NO8/c1-9-30-22(28)21-20(33-26(7,8)34-21)19(31-15-17-13-11-10-12-14-17)18-16-32-25(5,6)27(18)23(29)35-24(2,3)4/h10-14,18-21H,9,15-16H2,1-8H3/t18-,19+,20+,21-/m1/s1
InChIKeyXPPNGNVQHBNTBQ-IVAOSVALSA-N
XLogP4.03
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(phenylmethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 155529687
[(2S,3S,4R)-4,5-diacetyloxy-2-[(1S)-2-(dodecylamino)-2-oxo-1-phenylmethoxyethyl]oxolan-3-yl] acetate
CID 171358412
5-acetamido-3,4-diacetoxy-6-(benzyloxy)tetrahydro-2H-pyran-2-carboxylic acid
CID 4441536
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenylmethoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11124728
benzyl (2S,4S)-4-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-tert-butyl-4-deuterio-5-oxo-1,3-oxazolidine-3-carboxylate
CID 154721104
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 164671468
5-O-benzyl 4-O-methyl (4S)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 391521
5-Benzyl 4-methyl 2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 496482
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[2-(phenylmethoxycarbonylamino)ethoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 168087872
benzyl (4R,5S)-4-[(1R)-1-hydroxy-1-[(2R)-3-oxo-1,4-dioxaspiro[4.5]decan-2-yl]ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11442242
tert-butyl (4R)-4-[(R)-hydroxy-[(4S,5S)-4-methoxycarbonyl-5-[(1R)-1-[(4-methoxyphenyl)methoxy]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11478599
N-benzyloxycarbonyl-1,4-dioxa-7-azaspiro[4,4]nonane-8(s)-carboxylic acid ethyl ester
CID 15234787

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 135001485) is tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@H]1[C@@H](OCc1ccccc1)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XPPNGNVQHBNTBQ-IVAOSVALSA-N. The full InChI is InChI=1S/C26H39NO8/c1-9-30-22(28)21-20(33-26(7,8)34-21)19(31-15-17-13-11-10-12-14-17)18-16-32-25(5,6)27(18)23(29)35-24(2,3)4/h10-14,18-21H,9,15-16H2,1-8H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(S)-[(4S,5R)-5-ethoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135001485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).