benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate

C22H30ClNO3Si — CID 150347845

IUPACbenzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](NC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO3Si/c1-22(2,3)28(4,5)27-16-20(18-11-13-19(23)14-12-18)24-21(25)26-15-17-9-7-6-8-10-17/h6-14,20H,15-16H2,1-5H3,(H,24,25)/t20-/m1/s1
InChIKeyGTCDNLKWVZXKQL-HXUWFJFHSA-N
MW420.03 g/mol
LogP6.33
Rot. Bonds7

About benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate

benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate (PubChem CID 150347845) has the molecular formula C22H30ClNO3Si and a molecular weight of 420.03 g/mol. Its IUPAC name is benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
PubChem CID150347845
Molecular FormulaC22H30ClNO3Si
Molecular Weight420.03 g/mol
Exact Mass419.17
IUPAC Namebenzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](NC(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO3Si/c1-22(2,3)28(4,5)27-16-20(18-11-13-19(23)14-12-18)24-21(25)26-15-17-9-7-6-8-10-17/h6-14,20H,15-16H2,1-5H3,(H,24,25)/t20-/m1/s1
InChIKeyGTCDNLKWVZXKQL-HXUWFJFHSA-N
XLogP6.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.03
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66755418
[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
CID 11338426
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
CID 67328003
[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
CID 11238344
benzyl N-[(1R)-1-(4-chlorophenoxy)-1-hydroxypropan-2-yl]carbamate
CID 67105426
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate (CID 150347845) is benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate is CC(C)(C)[Si](C)(C)OC[C@@H](NC(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate?
The InChIKey is GTCDNLKWVZXKQL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30ClNO3Si/c1-22(2,3)28(4,5)27-16-20(18-11-13-19(23)14-12-18)24-21(25)26-15-17-9-7-6-8-10-17/h6-14,20H,15-16H2,1-5H3,(H,24,25)/t20-/m1/s1.
What are the key properties of benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate?
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate has a molecular weight of 420.03 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 150347845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).