tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C21H33NO5 — CID 145340266

IUPACtert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCc1ccc(C)c(CCCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33NO5/c1-15-11-12-16(2)17(14-15)10-9-13-22(18(23)25-20(3,4)5)27-19(24)26-21(6,7)8/h11-12,14H,9-10,13H2,1-8H3
InChIKeyJFMPUGWOWPUECR-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 145340266) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID145340266
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Nametert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCc1ccc(C)c(CCCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33NO5/c1-15-11-12-16(2)17(14-15)10-9-13-22(18(23)25-20(3,4)5)27-19(24)26-21(6,7)8/h11-12,14H,9-10,13H2,1-8H3
InChIKeyJFMPUGWOWPUECR-UHFFFAOYSA-N
XLogP5.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128131
2-methylbutan-2-yl N-[3-(2,5-dimethylphenyl)propyl]carbamate
CID 144517775
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyloxy]amino]hex-2-enoate
CID 25185099
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116927517
cesium 4-(2,5-dimethylphenyl)butanoate
CID 140689556
2-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 82127686
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
CID 60596780
tert-butyl N-amino-N-[(3,4-dimethylphenyl)methyl]carbamate
CID 142774143

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 145340266) is tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is Cc1ccc(C)c(CCCN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is JFMPUGWOWPUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-15-11-12-16(2)17(14-15)10-9-13-22(18(23)25-20(3,4)5)27-19(24)26-21(6,7)8/h11-12,14H,9-10,13H2,1-8H3.
What are the key properties of tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 379.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(2,5-dimethylphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 145340266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).