tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate

C23H36FNO3Si — CID 175729452

IUPACtert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
SMILESCC(C)[Si](Oc1ccc(C#CCNC(=O)OC(C)(C)C)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C23H36FNO3Si/c1-16(2)29(17(3)4,18(5)6)28-21-13-12-19(15-20(21)24)11-10-14-25-22(26)27-23(7,8)9/h12-13,15-18H,14H2,1-9H3,(H,25,26)
InChIKeyDYECZXVYVCSWBJ-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.26
Rot. Bonds6

About tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate (PubChem CID 175729452) has the molecular formula C23H36FNO3Si and a molecular weight of 421.63 g/mol. Its IUPAC name is tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
PubChem CID175729452
Molecular FormulaC23H36FNO3Si
Molecular Weight421.63 g/mol
Exact Mass421.24
IUPAC Nametert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate
SMILESCC(C)[Si](Oc1ccc(C#CCNC(=O)OC(C)(C)C)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C23H36FNO3Si/c1-16(2)29(17(3)4,18(5)6)28-21-13-12-19(15-20(21)24)11-10-14-25-22(26)27-23(7,8)9/h12-13,15-18H,14H2,1-9H3,(H,25,26)
InChIKeyDYECZXVYVCSWBJ-UHFFFAOYSA-N
XLogP6.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
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tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
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2-amino-N-[3-(3-fluoro-4-methoxyphenyl)prop-2-ynyl]acetamide
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tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
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ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate
CID 140525838
2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 175572781
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
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tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
CID 170474056
tert-butyl N-[3-(2,3-difluoro-6-formylphenyl)prop-2-ynyl]carbamate
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tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate (CID 175729452) is tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate is CC(C)[Si](Oc1ccc(C#CCNC(=O)OC(C)(C)C)cc1F)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate?
The InChIKey is DYECZXVYVCSWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO3Si/c1-16(2)29(17(3)4,18(5)6)28-21-13-12-19(15-20(21)24)11-10-14-25-22(26)27-23(7,8)9/h12-13,15-18H,14H2,1-9H3,(H,25,26).
What are the key properties of tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate has a molecular weight of 421.63 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-fluoro-4-tri(propan-2-yl)silyloxyphenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 175729452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).