4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid

C26H29FN2O5 — CID 71140270

IUPAC4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid
SMILESO=C(O)CCC(NC1COC1)C1c2ccc(F)cc2N(C(=O)OCc2ccccc2)C2CCC12
InChIInChI=1S/C26H29FN2O5/c27-17-6-7-20-23(12-17)29(26(32)34-13-16-4-2-1-3-5-16)22-10-8-19(22)25(20)21(9-11-24(30)31)28-18-14-33-15-18/h1-7,12,18-19,21-22,25,28H,8-11,13-15H2,(H,30,31)
InChIKeyYNFQWBQPEJRWRU-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.07
Rot. Bonds8

About 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid

4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid (PubChem CID 71140270) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid
PubChem CID71140270
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid
SMILESO=C(O)CCC(NC1COC1)C1c2ccc(F)cc2N(C(=O)OCc2ccccc2)C2CCC12
InChIInChI=1S/C26H29FN2O5/c27-17-6-7-20-23(12-17)29(26(32)34-13-16-4-2-1-3-5-16)22-10-8-19(22)25(20)21(9-11-24(30)31)28-18-14-33-15-18/h1-7,12,18-19,21-22,25,28H,8-11,13-15H2,(H,30,31)
InChIKeyYNFQWBQPEJRWRU-UHFFFAOYSA-N
XLogP4.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

Analyze 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid with MolForge

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Related Compounds

2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-2-(oxetan-3-ylamino)butanoic acid
CID 71140268
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
2-(cyclopropylamino)-2-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)butanoic acid
CID 71140435
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 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662
benzyl 3-(oxetan-3-ylcarbamoyl)azetidine-1-carboxylate
CID 142435325
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
4-[cyclopropyl-[6-(1-hydroxyethyl)-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71135168
benzyl 9-amino-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 71135089
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl 6-bromo-7-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132590041

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid?
The IUPAC name of 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid (CID 71140270) is 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid.
What is the SMILES notation for 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid?
The canonical SMILES for 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid is O=C(O)CCC(NC1COC1)C1c2ccc(F)cc2N(C(=O)OCc2ccccc2)C2CCC12.
What is the InChIKey of 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid?
The InChIKey is YNFQWBQPEJRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5/c27-17-6-7-20-23(12-17)29(26(32)34-13-16-4-2-1-3-5-16)22-10-8-19(22)25(20)21(9-11-24(30)31)28-18-14-33-15-18/h1-7,12,18-19,21-22,25,28H,8-11,13-15H2,(H,30,31).
What are the key properties of 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid?
4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid has a molecular weight of 468.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl)-4-(oxetan-3-ylamino)butanoic acid is sourced from PubChem (CID 71140270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).