[1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate

C23H27NO3 — CID 91286317

IUPAC[1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(C(=O)Cc3ccccc3)cc2)CCC1
InChIInChI=1S/C23H27NO3/c1-22(2,3)24-21(26)27-23(14-7-15-23)19-12-10-18(11-13-19)20(25)16-17-8-5-4-6-9-17/h4-6,8-13H,7,14-16H2,1-3H3,(H,24,26)
InChIKeyIIAPXYVXVIWJOX-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.02
Rot. Bonds5

About [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate

[1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 91286317) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate
PubChem CID91286317
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(C(=O)Cc3ccccc3)cc2)CCC1
InChIInChI=1S/C23H27NO3/c1-22(2,3)24-21(26)27-23(14-7-15-23)19-12-10-18(11-13-19)20(25)16-17-8-5-4-6-9-17/h4-6,8-13H,7,14-16H2,1-3H3,(H,24,26)
InChIKeyIIAPXYVXVIWJOX-UHFFFAOYSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate (CID 91286317) is [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2ccc(C(=O)Cc3ccccc3)cc2)CCC1.
What is the InChIKey of [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is IIAPXYVXVIWJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-22(2,3)24-21(26)27-23(14-7-15-23)19-12-10-18(11-13-19)20(25)16-17-8-5-4-6-9-17/h4-6,8-13H,7,14-16H2,1-3H3,(H,24,26).
What are the key properties of [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate?
[1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 365.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-phenylacetyl)phenyl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 91286317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).