tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate

C20H34ClNO3Si — CID 131728336

IUPACtert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(Cl)c(C(C)(C)O[SiH2]C(C)(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34ClNO3Si/c1-18(2,3)24-17(23)22(9)13-14-10-11-16(21)15(12-14)20(7,8)25-26-19(4,5)6/h10-12H,13,26H2,1-9H3
InChIKeyFIHZNMRUPFXFCQ-UHFFFAOYSA-N
MW400.04 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate (PubChem CID 131728336) has the molecular formula C20H34ClNO3Si and a molecular weight of 400.04 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate
PubChem CID131728336
Molecular FormulaC20H34ClNO3Si
Molecular Weight400.04 g/mol
Exact Mass399.20
IUPAC Nametert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(Cl)c(C(C)(C)O[SiH2]C(C)(C)C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34ClNO3Si/c1-18(2,3)24-17(23)22(9)13-14-10-11-16(21)15(12-14)20(7,8)25-26-19(4,5)6/h10-12H,13,26H2,1-9H3
InChIKeyFIHZNMRUPFXFCQ-UHFFFAOYSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.04
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[(1-oxo-2,3-dihydroinden-5-yl)methyl]carbamate
CID 118875925
CID 68503930
CID 68503930
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tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330
chloro-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 171418956
2-bromo-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59404716
tert-butyl N-[(3-ethynyl-4-fluorophenyl)methyl]-N-methylcarbamate
CID 176508120
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
CID 67775169
methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
CID 107243030
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate (CID 131728336) is tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate is CN(Cc1ccc(Cl)c(C(C)(C)O[SiH2]C(C)(C)C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate?
The InChIKey is FIHZNMRUPFXFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClNO3Si/c1-18(2,3)24-17(23)22(9)13-14-10-11-16(21)15(12-14)20(7,8)25-26-19(4,5)6/h10-12H,13,26H2,1-9H3.
What are the key properties of tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate has a molecular weight of 400.04 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-tert-butylsilyloxypropan-2-yl)-4-chlorophenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 131728336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).