tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate

C14H18N2O3 — CID 91825826

IUPACtert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCc2cc(N)ccc21
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-11-6-5-10(15)8-9(11)4-7-12(16)17/h5-6,8H,4,7,15H2,1-3H3
InChIKeyINYFPTXHNMNUJN-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds

About tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate

tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate (PubChem CID 91825826) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate
PubChem CID91825826
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCc2cc(N)ccc21
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-11-6-5-10(15)8-9(11)4-7-12(16)17/h5-6,8H,4,7,15H2,1-3H3
InChIKeyINYFPTXHNMNUJN-UHFFFAOYSA-N
XLogP2.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 169333280
tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate
CID 155928671
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate
CID 168647649
methyl 6-(aminomethyl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 115190559
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
methyl 6-(methylamino)-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 115190471
1-acetyl-5-amino-3H-indol-2-one
CID 12046998
tert-butyl 3-(4-amino-2-fluorophenyl)-5-oxoimidazolidine-1-carboxylate
CID 143030755
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate (CID 91825826) is tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCc2cc(N)ccc21.
What is the InChIKey of tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is INYFPTXHNMNUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)19-13(18)16-11-6-5-10(15)8-9(11)4-7-12(16)17/h5-6,8H,4,7,15H2,1-3H3.
What are the key properties of tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate?
tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 91825826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).