benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate

C19H19NO3 — CID 150869662

IUPACbenzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2C(O)C2CCC21
InChIInChI=1S/C19H19NO3/c21-18-14-8-4-5-9-16(14)20(17-11-10-15(17)18)19(22)23-12-13-6-2-1-3-7-13/h1-9,15,17-18,21H,10-12H2
InChIKeyKTTODTTTYFRZOC-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.66
Rot. Bonds2

About benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate

benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate (PubChem CID 150869662) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
PubChem CID150869662
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
SMILESO=C(OCc1ccccc1)N1c2ccccc2C(O)C2CCC21
InChIInChI=1S/C19H19NO3/c21-18-14-8-4-5-9-16(14)20(17-11-10-15(17)18)19(22)23-12-13-6-2-1-3-7-13/h1-9,15,17-18,21H,10-12H2
InChIKeyKTTODTTTYFRZOC-UHFFFAOYSA-N
XLogP3.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 71135089
4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
4-[cyclopropyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methyl-4-oxobutanoic acid
CID 71136472
(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
CID 90148200
2-O-benzyl 5-O-methyl (4aS,9bS)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2,5-dicarboxylate
CID 102106750
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 78031206
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
4-[cyclopropyl-[6-(1-hydroxyethyl)-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71135168

Frequently Asked Questions

What is the IUPAC name of benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate?
The IUPAC name of benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate (CID 150869662) is benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate.
What is the SMILES notation for benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate?
The canonical SMILES for benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate is O=C(OCc1ccccc1)N1c2ccccc2C(O)C2CCC21.
What is the InChIKey of benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate?
The InChIKey is KTTODTTTYFRZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-18-14-8-4-5-9-16(14)20(17-11-10-15(17)18)19(22)23-12-13-6-2-1-3-7-13/h1-9,15,17-18,21H,10-12H2.
What are the key properties of benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate?
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate is sourced from PubChem (CID 150869662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).