prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate

C31H34N2O3Si — CID 163384817

IUPACprop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate
SMILESC#CCOC(=O)N(CC#C)Cc1cc(N)ccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H34N2O3Si/c1-6-20-33(30(34)35-21-7-2)23-26-22-27(32)19-18-25(26)24-36-37(31(3,4)5,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h1-2,8-19,22H,20-21,23-24,32H2,3-5H3
InChIKeyZPTAYSZSHLYVSN-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.55
Rot. Bonds9

About prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate

prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate (PubChem CID 163384817) has the molecular formula C31H34N2O3Si and a molecular weight of 510.71 g/mol. Its IUPAC name is prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate
PubChem CID163384817
Molecular FormulaC31H34N2O3Si
Molecular Weight510.71 g/mol
Exact Mass510.23
IUPAC Nameprop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate
SMILESC#CCOC(=O)N(CC#C)Cc1cc(N)ccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H34N2O3Si/c1-6-20-33(30(34)35-21-7-2)23-26-22-27(32)19-18-25(26)24-36-37(31(3,4)5,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h1-2,8-19,22H,20-21,23-24,32H2,3-5H3
InChIKeyZPTAYSZSHLYVSN-UHFFFAOYSA-N
XLogP4.55
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.55
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate?
The IUPAC name of prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate (CID 163384817) is prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate is C#CCOC(=O)N(CC#C)Cc1cc(N)ccc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate?
The InChIKey is ZPTAYSZSHLYVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3Si/c1-6-20-33(30(34)35-21-7-2)23-26-22-27(32)19-18-25(26)24-36-37(31(3,4)5,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h1-2,8-19,22H,20-21,23-24,32H2,3-5H3.
What are the key properties of prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate?
prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate has a molecular weight of 510.71 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[[5-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]methyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 163384817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).