tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate

C18H21N3O4 — CID 127042452

IUPACtert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)20-15(16(22)21-24)14-6-4-12(5-7-14)13-8-10-19-11-9-13/h4-11,15,24H,1-3H3,(H,20,23)(H,21,22)
InChIKeyNFRNHYPWTFJLBH-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate

tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate (PubChem CID 127042452) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate
PubChem CID127042452
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nametert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)20-15(16(22)21-24)14-6-4-12(5-7-14)13-8-10-19-11-9-13/h4-11,15,24H,1-3H3,(H,20,23)(H,21,22)
InChIKeyNFRNHYPWTFJLBH-UHFFFAOYSA-N
XLogP2.82
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate (CID 127042452) is tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate?
The InChIKey is NFRNHYPWTFJLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)20-15(16(22)21-24)14-6-4-12(5-7-14)13-8-10-19-11-9-13/h4-11,15,24H,1-3H3,(H,20,23)(H,21,22).
What are the key properties of tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate?
tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate has a molecular weight of 343.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxyamino)-2-oxo-1-(4-pyridin-4-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 127042452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).