tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H23ClN2O3 — CID 57181196

IUPACtert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(NOCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(21)20-10-8-15(9-11-20)19-22-12-13-4-6-14(18)7-5-13/h4-8,19H,9-12H2,1-3H3
InChIKeyBEYWLJYEAXOIHF-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 57181196) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID57181196
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Nametert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(NOCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(21)20-10-8-15(9-11-20)19-22-12-13-4-6-14(18)7-5-13/h4-8,19H,9-12H2,1-3H3
InChIKeyBEYWLJYEAXOIHF-UHFFFAOYSA-N
XLogP3.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.89
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

tert-butyl 4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91409527
tert-butyl N-[(4-chloro-2-fluorophenyl)methoxy]-N-propylcarbamate
CID 167010666
Tert-butyl 4-[(4-chlorophenyl)methoxyimino]piperidine-1-carboxylate
CID 21259131
N-[(4-chlorophenyl)methoxy]-1,2,3,6-tetrahydropyridin-4-amine
CID 57208334
1-tert-butyl-N-[(4-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 57212855
tert-butyl N-[1-[(4-chlorophenyl)methoxy]-2,2,6,6-tetramethylpiperidin-4-yl]carbamate
CID 58420813
tert-butyl 5-(phenylmethoxyamino)-2H-pyridine-1-carboxylate
CID 90786561
tert-butyl N-[1-[4-[(3-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 91074198
tert-butyl 5-(phenylmethoxyamino)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 91129756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 57181196) is tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(NOCc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BEYWLJYEAXOIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(21)20-10-8-15(9-11-20)19-22-12-13-4-6-14(18)7-5-13/h4-8,19H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 338.84 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 57181196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).