2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C17H24N2O3 — CID 159128744

IUPAC2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)C1C(NOCc2ccccc2)C=CCN1C(=O)O
InChIInChI=1S/C17H24N2O3/c1-17(2,3)15-14(10-7-11-19(15)16(20)21)18-22-12-13-8-5-4-6-9-13/h4-10,14-15,18H,11-12H2,1-3H3,(H,20,21)
InChIKeyKGPNIVKNIBORRV-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.04
Rot. Bonds4

About 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid

2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 159128744) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID159128744
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)C1C(NOCc2ccccc2)C=CCN1C(=O)O
InChIInChI=1S/C17H24N2O3/c1-17(2,3)15-14(10-7-11-19(15)16(20)21)18-22-12-13-8-5-4-6-9-13/h4-10,14-15,18H,11-12H2,1-3H3,(H,20,21)
InChIKeyKGPNIVKNIBORRV-UHFFFAOYSA-N
XLogP3.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2,5-diethylpiperazine-1-carboxylate
CID 53626293
2,2,2-trifluoro-1-[(2R,5R)-2-methyl-5-(phenylmethoxyamino)piperidin-1-yl]ethanone
CID 117635120
Tert-butyl 2-[(phenylmethoxyamino)methyl]pyrrolidine-1-carboxylate
CID 106639090
Benzyl 3-amino-4-(fluoromethyl)-4-methylpiperidine-1-carboxylate
CID 84811884
1-[(2S,5R)-2-tert-butyl-5-(phenylmethoxyamino)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 154001119
Benzyl 3-(propylamino)piperidine-1-carboxylate
CID 10039132
N-(2-amino-3-phenylpropyl)-N-phenylmethoxyformamide
CID 13242827
2-Benzyloxyamino-N-cyclohexyl-acetamide
CID 17988577
[3-Methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]carbamic acid
CID 18979111
Benzyl 3-ethylpiperazine-1-carboxylate
CID 20254271
tert-butyl 3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21942059
Tert-butyl 3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 21942087

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 159128744) is 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)C1C(NOCc2ccccc2)C=CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is KGPNIVKNIBORRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)15-14(10-7-11-19(15)16(20)21)18-22-12-13-8-5-4-6-9-13/h4-10,14-15,18H,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(phenylmethoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 159128744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).