tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate

C18H21NO4 — CID 15344807

IUPACtert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)Cc2c1cc(O)c1ccccc21
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-10-11(20)8-14-12-6-4-5-7-13(12)16(21)9-15(14)19/h4-7,9,11,20-21H,8,10H2,1-3H3/t11-/m0/s1
InChIKeyPOBHDXFQCOFXQX-NSHDSACASA-N
MW315.37 g/mol
LogP3.20
Rot. Bonds

About tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate

tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate (PubChem CID 15344807) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate
PubChem CID15344807
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nametert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)Cc2c1cc(O)c1ccccc21
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-10-11(20)8-14-12-6-4-5-7-13(12)16(21)9-15(14)19/h4-7,9,11,20-21H,8,10H2,1-3H3/t11-/m0/s1
InChIKeyPOBHDXFQCOFXQX-NSHDSACASA-N
XLogP3.20
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 164820784
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CID 10522627
tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate
CID 123537664
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl (3S)-3-amino-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 139593173
tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
CID 144891971
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl 1-(acetyloxymethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 11279796
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 3-formyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 90005169
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate (CID 15344807) is tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)Cc2c1cc(O)c1ccccc21.
What is the InChIKey of tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate?
The InChIKey is POBHDXFQCOFXQX-NSHDSACASA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-10-11(20)8-14-12-6-4-5-7-13(12)16(21)9-15(14)19/h4-7,9,11,20-21H,8,10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate?
tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate is sourced from PubChem (CID 15344807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).