tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate

C14H18Cl2N2O3 — CID 163398557

IUPACtert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=NO)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl2N2O3/c1-14(2,3)21-13(19)18(7-6-17-20)9-10-8-11(15)4-5-12(10)16/h4-6,8,20H,7,9H2,1-3H3
InChIKeyCDUPUOATZTVOSH-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate

tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate (PubChem CID 163398557) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate
PubChem CID163398557
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Nametert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC=NO)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H18Cl2N2O3/c1-14(2,3)21-13(19)18(7-6-17-20)9-10-8-11(15)4-5-12(10)16/h4-6,8,20H,7,9H2,1-3H3
InChIKeyCDUPUOATZTVOSH-UHFFFAOYSA-N
XLogP4.19
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

tert-butyl N-(2-hydroxyiminoethyl)-N-methylcarbamate
CID 163398675
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
methyl 5-benzyl-3-[[(2,5-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398704
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654
2-chloro-N-[(2,5-dichlorophenyl)methyl]-N-ethylacetamide
CID 66567842
tert-butyl N-[(4-amino-3-chlorophenyl)methyl]-N-ethylcarbamate
CID 155923548
2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 176575788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate?
The IUPAC name of tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate (CID 163398557) is tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate?
The canonical SMILES for tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate is CC(C)(C)OC(=O)N(CC=NO)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate?
The InChIKey is CDUPUOATZTVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-14(2,3)21-13(19)18(7-6-17-20)9-10-8-11(15)4-5-12(10)16/h4-6,8,20H,7,9H2,1-3H3.
What are the key properties of tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate?
tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate has a molecular weight of 333.22 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,5-dichlorophenyl)methyl]-N-(2-hydroxyiminoethyl)carbamate is sourced from PubChem (CID 163398557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).