tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate

C17H22N2O3 — CID 90786561

IUPACtert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(NOCc2ccccc2)C=CC1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-10,12,18H,11,13H2,1-3H3
InChIKeyLCKJKPDQTBZDOY-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate

tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate (PubChem CID 90786561) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate
PubChem CID90786561
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(NOCc2ccccc2)C=CC1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-10,12,18H,11,13H2,1-3H3
InChIKeyLCKJKPDQTBZDOY-UHFFFAOYSA-N
XLogP3.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
tert-butyl 5-(phenylmethoxyamino)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 57042903
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate
CID 11370987
tert-butyl 6-phenylmethoxy-3H-benzo[f]quinoline-4-carboxylate
CID 11036500
tert-butyl (2R)-2-(phenylmethoxycarbamoyl)azetidine-1-carboxylate
CID 87540100
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate (CID 90786561) is tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=C(NOCc2ccccc2)C=CC1.
What is the InChIKey of tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate?
The InChIKey is LCKJKPDQTBZDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-10,12,18H,11,13H2,1-3H3.
What are the key properties of tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate?
tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90786561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).