tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate

C21H30Cl2N2O4 — CID 58696257

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)C(=O)N(C)CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30Cl2N2O4/c1-14(2)18(27)24(6)13-21(10-11-26,15-8-9-16(22)17(23)12-15)25(7)19(28)29-20(3,4)5/h8-9,11-12,14H,10,13H2,1-7H3
InChIKeyUDGUXHURTQNSHZ-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.76
Rot. Bonds7

About tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 58696257) has the molecular formula C21H30Cl2N2O4 and a molecular weight of 445.39 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
PubChem CID58696257
Molecular FormulaC21H30Cl2N2O4
Molecular Weight445.39 g/mol
Exact Mass444.16
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)C(=O)N(C)CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30Cl2N2O4/c1-14(2)18(27)24(6)13-21(10-11-26,15-8-9-16(22)17(23)12-15)25(7)19(28)29-20(3,4)5/h8-9,11-12,14H,10,13H2,1-7H3
InChIKeyUDGUXHURTQNSHZ-UHFFFAOYSA-N
XLogP4.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate (CID 58696257) is tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate is CC(C)C(=O)N(C)CC(CC=O)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is UDGUXHURTQNSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O4/c1-14(2)18(27)24(6)13-21(10-11-26,15-8-9-16(22)17(23)12-15)25(7)19(28)29-20(3,4)5/h8-9,11-12,14H,10,13H2,1-7H3.
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 445.39 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).