tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate

C14H20N4O5 — CID 127042136

IUPACtert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H20N4O5/c1-14(2,3)23-13(20)16-10(12(19)18-22)8-4-6-9(7-5-8)11(15)17-21/h4-7,10,21-22H,1-3H3,(H2,15,17)(H,16,20)(H,18,19)
InChIKeyRBYYNKXVWWWJOY-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.85
Rot. Bonds4

About tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate

tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate (PubChem CID 127042136) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate
PubChem CID127042136
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Nametert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H20N4O5/c1-14(2,3)23-13(20)16-10(12(19)18-22)8-4-6-9(7-5-8)11(15)17-21/h4-7,10,21-22H,1-3H3,(H2,15,17)(H,16,20)(H,18,19)
InChIKeyRBYYNKXVWWWJOY-UHFFFAOYSA-N
XLogP0.85
TPSA146.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate (CID 127042136) is tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NO)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate?
The InChIKey is RBYYNKXVWWWJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-14(2,3)23-13(20)16-10(12(19)18-22)8-4-6-9(7-5-8)11(15)17-21/h4-7,10,21-22H,1-3H3,(H2,15,17)(H,16,20)(H,18,19).
What are the key properties of tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate?
tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate has a molecular weight of 324.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxyamino)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 127042136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).