tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate

C14H21N3O5S — CID 157047827

IUPACtert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(N)=NO)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21N3O5S/c1-14(2,3)22-13(18)17(9-12(15)16-19)10-5-7-11(8-6-10)23(4,20)21/h5-8,19H,9H2,1-4H3,(H2,15,16)
InChIKeyQGKMFRYNEPSINW-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.58
Rot. Bonds4

About tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate

tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate (PubChem CID 157047827) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate
PubChem CID157047827
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Nametert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(N)=NO)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21N3O5S/c1-14(2,3)22-13(18)17(9-12(15)16-19)10-5-7-11(8-6-10)23(4,20)21/h5-8,19H,9H2,1-4H3,(H2,15,16)
InChIKeyQGKMFRYNEPSINW-UHFFFAOYSA-N
XLogP1.58
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonylanilino]methyl acetate
CID 102253744
2-[[(2Z)-2-amino-2-hydroxyiminoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 10562427
tert-butyl N-(4-methoxyphenyl)-N-[(E)-2-methylbut-2-enyl]carbamate
CID 11680858
tert-butyl N-ethyl-N-[4-(hydroxymethyl)phenyl]carbamate
CID 69212492
tert-butyl N-[4-(aminomethyl)phenyl]-N-propylcarbamate
CID 43275716
1-(cyclopentylmethyl)-1-(4-methylsulfonylphenyl)urea
CID 67490157
(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(4-methylsulfonylphenyl)carbamoyl]amino]pentanoic acid
CID 174361392
N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide
CID 76988584
tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
tert-butyl N-(2-methoxyethoxymethyl)-N-[4-[2-methoxyethoxymethyl-(2-phenylphenyl)sulfonylamino]phenyl]carbamate
CID 118565467
methyl N-methyl-N-(4-methylsulfonylphenyl)carbamate
CID 5082622
tert-butyl N-(4-hydroxyphenyl)-N-prop-2-enylcarbamate
CID 68626406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate (CID 157047827) is tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate is CC(C)(C)OC(=O)N(CC(N)=NO)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate?
The InChIKey is QGKMFRYNEPSINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-14(2,3)22-13(18)17(9-12(15)16-19)10-5-7-11(8-6-10)23(4,20)21/h5-8,19H,9H2,1-4H3,(H2,15,16).
What are the key properties of tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate?
tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate has a molecular weight of 343.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-2-hydroxyiminoethyl)-N-(4-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 157047827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).