4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid

C26H27FN2O5 — CID 71118076

IUPAC4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)OCc2ccccc2)[C@@H]2CC[C@@H]21
InChIInChI=1S/C26H27FN2O5/c27-17-6-9-20-22(14-17)29(26(33)34-15-16-4-2-1-3-5-16)21-11-10-19(21)25(20)28(18-7-8-18)23(30)12-13-24(31)32/h1-6,9,14,18-19,21,25H,7-8,10-13,15H2,(H,31,32)/t19-,21+,25+/m0/s1
InChIKeyPXWWAEGGLZWLJC-PIBDYAPNSA-N
MW466.51 g/mol
LogP4.66
Rot. Bonds7

About 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid

4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 71118076) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID71118076
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)OCc2ccccc2)[C@@H]2CC[C@@H]21
InChIInChI=1S/C26H27FN2O5/c27-17-6-9-20-22(14-17)29(26(33)34-15-16-4-2-1-3-5-16)21-11-10-19(21)25(20)28(18-7-8-18)23(30)12-13-24(31)32/h1-6,9,14,18-19,21,25H,7-8,10-13,15H2,(H,31,32)/t19-,21+,25+/m0/s1
InChIKeyPXWWAEGGLZWLJC-PIBDYAPNSA-N
XLogP4.66
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

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
(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
CID 90116786
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-[6-(1-hydroxyethyl)-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71135168
4-[cyclopropyl-[4-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136106
4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid
CID 71142156
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]butanoic acid
CID 71142288
4-[[(2aR,8R,8aS)-3-(3,5-difluorobenzoyl)-6-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 90116349
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71118576
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-[[(3aS,9R,9aR)-7-fluoro-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128598

Frequently Asked Questions

What is the IUPAC name of 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of 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) is 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)OCc2ccccc2)[C@@H]2CC[C@@H]21.
What is the InChIKey of 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is PXWWAEGGLZWLJC-PIBDYAPNSA-N. The full InChI is InChI=1S/C26H27FN2O5/c27-17-6-9-20-22(14-17)29(26(33)34-15-16-4-2-1-3-5-16)21-11-10-19(21)25(20)28(18-7-8-18)23(30)12-13-24(31)32/h1-6,9,14,18-19,21,25H,7-8,10-13,15H2,(H,31,32)/t19-,21+,25+/m0/s1.
What are the key properties of 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid?
4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 466.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71118076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).