tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate

C37H47N3O8Si — CID 163598230

IUPACtert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate
SMILESCC(=O)CCOC1C[C@H](n2cc(C#CCNC(=O)OC(C)(C)C)c(=O)[nH]c2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H47N3O8Si/c1-26(41)20-22-45-30-23-32(40-24-27(33(42)39-34(40)43)15-14-21-38-35(44)48-36(2,3)4)47-31(30)25-46-49(37(5,6)7,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,24,30-32H,20-23,25H2,1-7H3,(H,38,44)(H,39,42,43)/t30?,31-,32-/m1/s1
InChIKeyKMOMRZANMOJXCS-YPHBKRNWSA-N
MW689.88 g/mol
LogP3.64
Rot. Bonds11

About tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate (PubChem CID 163598230) has the molecular formula C37H47N3O8Si and a molecular weight of 689.88 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate
PubChem CID163598230
Molecular FormulaC37H47N3O8Si
Molecular Weight689.88 g/mol
Exact Mass689.31
IUPAC Nametert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate
SMILESCC(=O)CCOC1C[C@H](n2cc(C#CCNC(=O)OC(C)(C)C)c(=O)[nH]c2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C37H47N3O8Si/c1-26(41)20-22-45-30-23-32(40-24-27(33(42)39-34(40)43)15-14-21-38-35(44)48-36(2,3)4)47-31(30)25-46-49(37(5,6)7,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,24,30-32H,20-23,25H2,1-7H3,(H,38,44)(H,39,42,43)/t30?,31-,32-/m1/s1
InChIKeyKMOMRZANMOJXCS-YPHBKRNWSA-N
XLogP3.64
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.88
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

5-(3-aminoprop-1-ynyl)-1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]pyrimidine-2,4-dione;tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate;tert-butyl 2-[2-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyldisulfanyl]acetate;tert-butyl 2-[2-[3-[1-[(2R,5R)-5-(hydroxymethyl)-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyldisulfanyl]acetate
CID 163653375
N-[3-[1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 155631232
N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2,2-dimethylpropylsulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;N-[3-[1-[(2R,5R)-4-(2,2-dimethylpropylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 160764413
2-[2-acetyloxy-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]sulfanylethyl acetate
CID 157098373
2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 157461163
N-[3-[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102403764
S-[2-bromo-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl] ethanethioate
CID 176850640
5-[3-(benzylamino)oxyprop-1-ynyl]-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59336560
[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-benzoylcarbamate
CID 134930197
N-[3-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2-[(Z)-dimethylaminomethylideneamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 154619354
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;deuterioethane
CID 158715175
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57408004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate (CID 163598230) is tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate is CC(=O)CCOC1C[C@H](n2cc(C#CCNC(=O)OC(C)(C)C)c(=O)[nH]c2=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate?
The InChIKey is KMOMRZANMOJXCS-YPHBKRNWSA-N. The full InChI is InChI=1S/C37H47N3O8Si/c1-26(41)20-22-45-30-23-32(40-24-27(33(42)39-34(40)43)15-14-21-38-35(44)48-36(2,3)4)47-31(30)25-46-49(37(5,6)7,28-16-10-8-11-17-28)29-18-12-9-13-19-29/h8-13,16-19,24,30-32H,20-23,25H2,1-7H3,(H,38,44)(H,39,42,43)/t30?,31-,32-/m1/s1.
What are the key properties of tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate has a molecular weight of 689.88 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-oxobutoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 163598230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).