tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate

C21H26FN3O3 — CID 171619458

IUPACtert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCOc1cc2ccc(N[C@@H]3CN(C(=O)OC(C)(C)C)CC34CC4)nc2cc1F
InChIInChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-11-17(21(12-25)7-8-21)24-18-6-5-13-9-16(27-4)14(22)10-15(13)23-18/h5-6,9-10,17H,7-8,11-12H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyQTYZRIANDGZWGN-QGZVFWFLSA-N
MW387.46 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 171619458) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID171619458
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Nametert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCOc1cc2ccc(N[C@@H]3CN(C(=O)OC(C)(C)C)CC34CC4)nc2cc1F
InChIInChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-11-17(21(12-25)7-8-21)24-18-6-5-13-9-16(27-4)14(22)10-15(13)23-18/h5-6,9-10,17H,7-8,11-12H2,1-4H3,(H,23,24)/t17-/m1/s1
InChIKeyQTYZRIANDGZWGN-QGZVFWFLSA-N
XLogP4.19
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.4]nonane-2-carboxylate
CID 118390113
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 170905133
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504042
tert-butyl 8-(6-fluoro-7-methoxyquinolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041209
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
tert-butyl 7-[(2-amino-3-pyridinyl)oxy]-5-azaspiro[2.4]heptane-5-carboxylate
CID 118868276
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl 7-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-5-azaspiro[2.4]heptane-5-carboxylate
CID 146401922
5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-7-carboxylate
CID 134129326
tert-butyl 7-(3-fluoro-1-bicyclo[1.1.0]butanyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 171834277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate (CID 171619458) is tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate is COc1cc2ccc(N[C@@H]3CN(C(=O)OC(C)(C)C)CC34CC4)nc2cc1F.
What is the InChIKey of tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is QTYZRIANDGZWGN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-20(2,3)28-19(26)25-11-17(21(12-25)7-8-21)24-18-6-5-13-9-16(27-4)14(22)10-15(13)23-18/h5-6,9-10,17H,7-8,11-12H2,1-4H3,(H,23,24)/t17-/m1/s1.
What are the key properties of tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-[(7-fluoro-6-methoxyquinolin-2-yl)amino]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 171619458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).