[4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate

C13H19N3O3 — CID 175154963

IUPAC[4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(CC(N)=NO)cc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)15-12(17)19-10-6-4-9(5-7-10)8-11(14)16-18/h4-7,18H,8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyMUVFERQFQKGVSU-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds3

About [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate

[4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate (PubChem CID 175154963) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate
PubChem CID175154963
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(CC(N)=NO)cc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)15-12(17)19-10-6-4-9(5-7-10)8-11(14)16-18/h4-7,18H,8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyMUVFERQFQKGVSU-UHFFFAOYSA-N
XLogP1.86
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(4-hydroxyphenyl) N-tert-butylcarbamate
CID 19747177
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
[4-[(2-aminopropanoylamino)methyl]phenyl] N-tert-butylcarbamate
CID 174977406
propan-2-yl N-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]carbamate
CID 55057847
2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide
CID 77017156
(3-amino-4-methylphenyl) N-tert-butylcarbamate
CID 68878688
N'-hydroxy-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanimidamide
CID 156545746
N-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]-2-methoxypropanamide
CID 113374820
5,6,7,8-tetrahydronaphthalen-2-yl N-tert-butylcarbamate
CID 11311209
N'-hydroxy-2-[4-(1-methoxypropan-2-yloxy)phenyl]ethanimidamide
CID 77020797
2-(4-cyclopentyloxyphenyl)-N'-hydroxyethanimidamide
CID 24704646

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate (CID 175154963) is [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccc(CC(N)=NO)cc1.
What is the InChIKey of [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate?
The InChIKey is MUVFERQFQKGVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)15-12(17)19-10-6-4-9(5-7-10)8-11(14)16-18/h4-7,18H,8H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate?
[4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate has a molecular weight of 265.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-2-hydroxyiminoethyl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 175154963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).