tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate

C21H34N2O3Si — CID 168938504

IUPACtert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(N)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34N2O3Si/c1-20(2,3)26-19(24)23-13-9-10-16-11-12-18(22)14-17(16)15-25-27(7,8)21(4,5)6/h11-12,14H,13,15,22H2,1-8H3,(H,23,24)
InChIKeyASHHBNIUFXYODJ-UHFFFAOYSA-N
MW390.60 g/mol
LogP4.67
Rot. Bonds4

About tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate (PubChem CID 168938504) has the molecular formula C21H34N2O3Si and a molecular weight of 390.60 g/mol. Its IUPAC name is tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
PubChem CID168938504
Molecular FormulaC21H34N2O3Si
Molecular Weight390.60 g/mol
Exact Mass390.23
IUPAC Nametert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(N)cc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34N2O3Si/c1-20(2,3)26-19(24)23-13-9-10-16-11-12-18(22)14-17(16)15-25-27(7,8)21(4,5)6/h11-12,14H,13,15,22H2,1-8H3,(H,23,24)
InChIKeyASHHBNIUFXYODJ-UHFFFAOYSA-N
XLogP4.67
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
CID 59613883
tert-butyl N-(3-isoquinolin-4-ylprop-2-ynyl)carbamate
CID 146273577
tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-trimethylstannyl-2-pyridinyl]carbamate
CID 163399095
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-iodoaniline
CID 125465241
tert-butyl N-[3-[(1S)-6-amino-2,3-dihydro-1H-inden-1-yl]prop-2-ynyl]carbamate
CID 129395434
2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175994854
tert-butyl N-[4-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-fluorophenyl]but-3-yn-2-yl]carbamate
CID 72559630
methyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175994841
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate (CID 168938504) is tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1ccc(N)cc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate?
The InChIKey is ASHHBNIUFXYODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3Si/c1-20(2,3)26-19(24)23-13-9-10-16-11-12-18(22)14-17(16)15-25-27(7,8)21(4,5)6/h11-12,14H,13,15,22H2,1-8H3,(H,23,24).
What are the key properties of tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate has a molecular weight of 390.60 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-amino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 168938504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).