tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H36N2O3Si — CID 10960709

IUPACtert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](C#C[Si](C)(C)C)NCc2ccccc2)COC1(C)C
InChIInChI=1S/C23H36N2O3Si/c1-22(2,3)28-21(26)25-20(17-27-23(25,4)5)19(14-15-29(6,7)8)24-16-18-12-10-9-11-13-18/h9-13,19-20,24H,16-17H2,1-8H3/t19-,20-/m0/s1
InChIKeyQRXLCGNXLGOMBA-PMACEKPBSA-N
MW416.64 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10960709) has the molecular formula C23H36N2O3Si and a molecular weight of 416.64 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10960709
Molecular FormulaC23H36N2O3Si
Molecular Weight416.64 g/mol
Exact Mass416.25
IUPAC Nametert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](C#C[Si](C)(C)C)NCc2ccccc2)COC1(C)C
InChIInChI=1S/C23H36N2O3Si/c1-22(2,3)28-21(26)25-20(17-27-23(25,4)5)19(14-15-29(6,7)8)24-16-18-12-10-9-11-13-18/h9-13,19-20,24H,16-17H2,1-8H3/t19-,20-/m0/s1
InChIKeyQRXLCGNXLGOMBA-PMACEKPBSA-N
XLogP4.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-3-Benzylamino-4-hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 25219891
tert-butyl (3S,4S)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 11277777
Tert-butyl 2,2-dimethyl-4-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]-1,3-oxazolidine-3-carboxylate
CID 141630534
N-[[(2R,3S,5S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(fluoromethyl)pyrrolidin-2-yl]methyl]acetamide
CID 173725197
tert-butyl (4R)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10646397
tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11082735
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate
CID 100985152
tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]pyrrolidine-1-carboxylate
CID 100985153
tert-butyl N-[2-(2-oxo-1,3-oxazolidin-3-yl)-1-phenylethyl]carbamate
CID 101903497
Amine addition
CID 102382755
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134927354
1-Pyrrolidinecarboxylicacid, 3-hydroxy-4-[(phenylmethyl)amino]-, 1,1-dimethylethyl ester, (3R,4R)-
CID 86319299

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10960709) is tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@H](C#C[Si](C)(C)C)NCc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is QRXLCGNXLGOMBA-PMACEKPBSA-N. The full InChI is InChI=1S/C23H36N2O3Si/c1-22(2,3)28-21(26)25-20(17-27-23(25,4)5)19(14-15-29(6,7)8)24-16-18-12-10-9-11-13-18/h9-13,19-20,24H,16-17H2,1-8H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 416.64 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10960709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).