2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid

C26H29FN2O5 — CID 71140268

IUPAC2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid
SMILESCCC(NC1COC1)(C(=O)O)C1c2ccc(F)cc2N(C(=O)OCc2ccccc2)C2CCC21
InChIInChI=1S/C26H29FN2O5/c1-2-26(24(30)31,28-18-14-33-15-18)23-19-10-11-21(19)29(22-12-17(27)8-9-20(22)23)25(32)34-13-16-6-4-3-5-7-16/h3-9,12,18-19,21,23,28H,2,10-11,13-15H2,1H3,(H,30,31)
InChIKeyKRQBRNJJQKBBTG-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.07
Rot. Bonds7

About 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid

2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid (PubChem CID 71140268) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid
PubChem CID71140268
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid
SMILESCCC(NC1COC1)(C(=O)O)C1c2ccc(F)cc2N(C(=O)OCc2ccccc2)C2CCC21
InChIInChI=1S/C26H29FN2O5/c1-2-26(24(30)31,28-18-14-33-15-18)23-19-10-11-21(19)29(22-12-17(27)8-9-20(22)23)25(32)34-13-16-6-4-3-5-7-16/h3-9,12,18-19,21,23,28H,2,10-11,13-15H2,1H3,(H,30,31)
InChIKeyKRQBRNJJQKBBTG-UHFFFAOYSA-N
XLogP4.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylamino)-2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)butanoic acid
CID 71140435
4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid
CID 71140270
4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71118076
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 71135089
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid
CID 71142288
benzyl (2S)-7-[(4-fluorophenyl)methyl]-2-methyl-6-[[(3S)-oxolan-3-yl]carbamoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526474
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl (2S)-7-[(4-fluorophenyl)methyl]-6-[(3R)-3-fluoropyrrolidine-1-carbonyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 167526703
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid?
The IUPAC name of 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid (CID 71140268) is 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid.
What is the SMILES notation for 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid?
The canonical SMILES for 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid is CCC(NC1COC1)(C(=O)O)C1c2ccc(F)cc2N(C(=O)OCc2ccccc2)C2CCC21.
What is the InChIKey of 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid?
The InChIKey is KRQBRNJJQKBBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-2-26(24(30)31,28-18-14-33-15-18)23-19-10-11-21(19)29(22-12-17(27)8-9-20(22)23)25(32)34-13-16-6-4-3-5-7-16/h3-9,12,18-19,21,23,28H,2,10-11,13-15H2,1H3,(H,30,31).
What are the key properties of 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid?
2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid has a molecular weight of 468.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid is sourced from PubChem (CID 71140268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).