(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid

C19H21FN2O5 — CID 90116786

IUPAC(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2ccc(F)cc2N(C(=O)O)[C@@H]2CC[C@H]12
InChIInChI=1S/C19H21FN2O5/c20-10-1-4-13-15(9-10)22(19(26)27)14-6-5-12(14)18(13)21(11-2-3-11)16(23)7-8-17(24)25/h1,4,9,11-12,14,18H,2-3,5-8H2,(H,24,25)(H,26,27)/t12-,14+,18?/m0/s1
InChIKeyXBZYAOMCQICRDK-CKZVMRIZSA-N
MW376.38 g/mol
LogP3.00
Rot. Bonds5

About (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid

(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid (PubChem CID 90116786) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
PubChem CID90116786
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
SMILESO=C(O)CCC(=O)N(C1CC1)C1c2ccc(F)cc2N(C(=O)O)[C@@H]2CC[C@H]12
InChIInChI=1S/C19H21FN2O5/c20-10-1-4-13-15(9-10)22(19(26)27)14-6-5-12(14)18(13)21(11-2-3-11)16(23)7-8-17(24)25/h1,4,9,11-12,14,18H,2-3,5-8H2,(H,24,25)(H,26,27)/t12-,14+,18?/m0/s1
InChIKeyXBZYAOMCQICRDK-CKZVMRIZSA-N
XLogP3.00
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid with MolForge

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Related Compounds

9-[3-carboxypropanoyl(cyclopropyl)amino]-7-fluoro-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 71118576
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
(2aR,8aR)-8-[3-carboxypropyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid
CID 71117480
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-[[(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
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
4-[cyclopropyl-[6-fluoro-3-[4-(trifluoromethoxy)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71117552
4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136481
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-[cyclopropyl-[5,6-dichloro-3-[4-(2,2,2-trifluoroethyl)benzoyl]-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71142285
4-[[(3aR,9R,9aS)-6-chloro-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139950
4-[[(3aR,9R,9aS)-4-(naphthalene-1-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140000

Frequently Asked Questions

What is the IUPAC name of (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid?
The IUPAC name of (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid (CID 90116786) is (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid.
What is the SMILES notation for (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid?
The canonical SMILES for (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid is O=C(O)CCC(=O)N(C1CC1)C1c2ccc(F)cc2N(C(=O)O)[C@@H]2CC[C@H]12.
What is the InChIKey of (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid?
The InChIKey is XBZYAOMCQICRDK-CKZVMRIZSA-N. The full InChI is InChI=1S/C19H21FN2O5/c20-10-1-4-13-15(9-10)22(19(26)27)14-6-5-12(14)18(13)21(11-2-3-11)16(23)7-8-17(24)25/h1,4,9,11-12,14,18H,2-3,5-8H2,(H,24,25)(H,26,27)/t12-,14+,18?/m0/s1.
What are the key properties of (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid?
(2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid has a molecular weight of 376.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,8aS)-8-[3-carboxypropanoyl(cyclopropyl)amino]-5-fluoro-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylic acid is sourced from PubChem (CID 90116786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).