tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate

C18H21N2O4Y- — CID 58001092

IUPACtert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1cc[c-]cc1.O.[Y]
InChIInChI=1S/C18H19N2O3.H2O.Y/c1-18(2,3)23-17(22)20-15-12-8-7-11-14(15)19-16(21)13-9-5-4-6-10-13;;/h5-12H,1-3H3,(H,19,21)(H,20,22);1H2;/q-1;;
InChIKeyCXHSLSODGBQJOS-UHFFFAOYSA-N
MW418.28 g/mol
LogP3.26
Rot. Bonds3

About tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate

tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate (PubChem CID 58001092) has the molecular formula C18H21N2O4Y- and a molecular weight of 418.28 g/mol. Its IUPAC name is tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate.

Molecular Properties

Compound Nametert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate
PubChem CID58001092
Molecular FormulaC18H21N2O4Y-
Molecular Weight418.28 g/mol
Exact Mass418.06
IUPAC Nametert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1cc[c-]cc1.O.[Y]
InChIInChI=1S/C18H19N2O3.H2O.Y/c1-18(2,3)23-17(22)20-15-12-8-7-11-14(15)19-16(21)13-9-5-4-6-10-13;;/h5-12H,1-3H3,(H,19,21)(H,20,22);1H2;/q-1;;
InChIKeyCXHSLSODGBQJOS-UHFFFAOYSA-N
XLogP3.26
TPSA98.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate?
The IUPAC name of tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate (CID 58001092) is tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate.
What is the SMILES notation for tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate?
The canonical SMILES for tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1cc[c-]cc1.O.[Y].
What is the InChIKey of tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate?
The InChIKey is CXHSLSODGBQJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2O3.H2O.Y/c1-18(2,3)23-17(22)20-15-12-8-7-11-14(15)19-16(21)13-9-5-4-6-10-13;;/h5-12H,1-3H3,(H,19,21)(H,20,22);1H2;/q-1;;.
What are the key properties of tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate?
tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate has a molecular weight of 418.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate is sourced from PubChem (CID 58001092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).