tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate

C13H15Cl2NO3 — CID 147574745

IUPACtert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,3)19-12(18)16-11(7-17)8-4-5-9(14)10(15)6-8/h4-7,11H,1-3H3,(H,16,18)
InChIKeyFVGBRRZRKVNYTG-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate

tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate (PubChem CID 147574745) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
PubChem CID147574745
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Nametert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-13(2,3)19-12(18)16-11(7-17)8-4-5-9(14)10(15)6-8/h4-7,11H,1-3H3,(H,16,18)
InChIKeyFVGBRRZRKVNYTG-UHFFFAOYSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979
tert-butyl N-[1-(2-hydroxyphenyl)-2-oxoethyl]carbamate
CID 84729025
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[1-(furan-2-yl)-2-oxoethyl]carbamate
CID 130003969
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)-2-oxoethyl]carbamate
CID 178028591
(3R,4R)-3-amino-4-(3,4-dichlorophenyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 29416345
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate (CID 147574745) is tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate?
The InChIKey is FVGBRRZRKVNYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-13(2,3)19-12(18)16-11(7-17)8-4-5-9(14)10(15)6-8/h4-7,11H,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate?
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate has a molecular weight of 304.17 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 147574745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).