tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H36N2O4Si — CID 134927354

IUPACtert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-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)N(O)Cc2ccccc2)COC1(C)C
InChIInChI=1S/C23H36N2O4Si/c1-22(2,3)29-21(26)25-20(17-28-23(25,4)5)19(14-15-30(6,7)8)24(27)16-18-12-10-9-11-13-18/h9-13,19-20,27H,16-17H2,1-8H3/t19-,20+/m0/s1
InChIKeyMIPVHCPNUPFCNJ-VQTJNVASSA-N
MW432.64 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134927354) has the molecular formula C23H36N2O4Si and a molecular weight of 432.64 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134927354
Molecular FormulaC23H36N2O4Si
Molecular Weight432.64 g/mol
Exact Mass432.24
IUPAC Nametert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-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)N(O)Cc2ccccc2)COC1(C)C
InChIInChI=1S/C23H36N2O4Si/c1-22(2,3)29-21(26)25-20(17-28-23(25,4)5)19(14-15-30(6,7)8)24(27)16-18-12-10-9-11-13-18/h9-13,19-20,27H,16-17H2,1-8H3/t19-,20+/m0/s1
InChIKeyMIPVHCPNUPFCNJ-VQTJNVASSA-N
XLogP4.50
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[benzyl(hydroxy)amino]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10948103
tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10960709
tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11082735
tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
CID 11082862
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
CID 11731844
tert-butyl (2S,4R)-2-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
CID 15441173
tert-butyl (4R)-4-[(3R)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100980619
tert-butyl (4R)-4-[(3S)-2-benzyl-4-methoxy-3,6-dihydrooxazin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100980623
tert-butyl (2S,4R)-2-[(1R)-1-[benzyl(hydroxy)amino]-4-methoxy-4-oxobut-2-ynyl]-4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
CID 100985149
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134927354) is tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-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)N(O)Cc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MIPVHCPNUPFCNJ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H36N2O4Si/c1-22(2,3)29-21(26)25-20(17-28-23(25,4)5)19(14-15-30(6,7)8)24(27)16-18-12-10-9-11-13-18/h9-13,19-20,27H,16-17H2,1-8H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 432.64 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134927354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).