2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate

C16H16N2O5 — CID 164850668

IUPAC2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate
SMILESO=C(NCCOOC(=O)c1ccncc1)OCc1ccccc1
InChIInChI=1S/C16H16N2O5/c19-15(14-6-8-17-9-7-14)23-22-11-10-18-16(20)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,20)
InChIKeySQAUOSMQLVTUTK-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.10
Rot. Bonds7

About 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate

2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate (PubChem CID 164850668) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate
PubChem CID164850668
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate
SMILESO=C(NCCOOC(=O)c1ccncc1)OCc1ccccc1
InChIInChI=1S/C16H16N2O5/c19-15(14-6-8-17-9-7-14)23-22-11-10-18-16(20)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,20)
InChIKeySQAUOSMQLVTUTK-UHFFFAOYSA-N
XLogP2.10
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
2-benzamidoethyl pyridine-4-carboxylate
CID 2174536
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(2-hydroxyethylamino)oxyethyl]carbamate
CID 89049973
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate?
The IUPAC name of 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate (CID 164850668) is 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate is O=C(NCCOOC(=O)c1ccncc1)OCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate?
The InChIKey is SQAUOSMQLVTUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-15(14-6-8-17-9-7-14)23-22-11-10-18-16(20)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,20).
What are the key properties of 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate?
2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate has a molecular weight of 316.31 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)ethyl pyridine-4-carboperoxoate is sourced from PubChem (CID 164850668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).