tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate

C22H25NO3 — CID 131731722

IUPACtert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CC2)cc1CC(=O)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-19-12-11-17(15-9-10-15)13-18(19)14-20(24)16-7-5-4-6-8-16/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,23,25)
InChIKeyUQFJVHXVQBFHDO-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.34
Rot. Bonds5

About tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate

tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate (PubChem CID 131731722) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate
PubChem CID131731722
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CC2)cc1CC(=O)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-19-12-11-17(15-9-10-15)13-18(19)14-20(24)16-7-5-4-6-8-16/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,23,25)
InChIKeyUQFJVHXVQBFHDO-UHFFFAOYSA-N
XLogP5.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate?
The IUPAC name of tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate (CID 131731722) is tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate is CC(C)(C)OC(=O)Nc1ccc(C2CC2)cc1CC(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate?
The InChIKey is UQFJVHXVQBFHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-22(2,3)26-21(25)23-19-12-11-17(15-9-10-15)13-18(19)14-20(24)16-7-5-4-6-8-16/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate?
tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate has a molecular weight of 351.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-cyclopropyl-2-phenacylphenyl)carbamate is sourced from PubChem (CID 131731722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).