tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate

C17H24N2O3 — CID 91129756

IUPACtert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(NOCc2ccccc2)CCC1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-6,8-9,12,18H,7,10-11,13H2,1-3H3
InChIKeyLTHZONKSWIMIRR-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 91129756) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID91129756
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(NOCc2ccccc2)CCC1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-6,8-9,12,18H,7,10-11,13H2,1-3H3
InChIKeyLTHZONKSWIMIRR-UHFFFAOYSA-N
XLogP3.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.58
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

(5-Aminopentyl)(phenylmethoxy)carbamic acid tert-butyl ester
CID 10979777
benzyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10563109
benzyl 6-[(E)-hex-1-enyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10614116
benzyl 6-butyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10849879
tert-Butyl benzyloxy(4-cyanobutyl)carbamate
CID 10685938
tert-butyl N-decyl-N-phenylmethoxycarbamate
CID 14227180
N-(Benzyloxy)-N-[5-N-(benzyloxycarbonyl)aminopentyl]carbamic acid tert-butyl ester
CID 16654926
tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
CID 126841229
tert-butyl N-[4-[(2-acetamidoacetyl)amino]butyl]-N-phenylmethoxycarbamate
CID 132308423
benzyl 3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2H-pyridine-1-carboxylate
CID 69703428
tert-butyl N-[(2-fluorophenyl)methoxy]-N-(5-methylhexyl)carbamate
CID 88367052
tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91409527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 91129756) is tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=C(NOCc2ccccc2)CCC1.
What is the InChIKey of tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LTHZONKSWIMIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(12-19)18-21-13-14-8-5-4-6-9-14/h4-6,8-9,12,18H,7,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.58, 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)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 91129756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).