tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate

C18H22FN3O2 — CID 175301027

IUPACtert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccnc3ccc(F)cc23)C1
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-9-7-13(11-22)21-16-6-8-20-15-5-4-12(19)10-14(15)16/h4-6,8,10,13H,7,9,11H2,1-3H3,(H,20,21)
InChIKeyDPGUOSIIIAPMIN-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 175301027) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID175301027
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Nametert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccnc3ccc(F)cc23)C1
InChIInChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-9-7-13(11-22)21-16-6-8-20-15-5-4-12(19)10-14(15)16/h4-6,8,10,13H,7,9,11H2,1-3H3,(H,20,21)
InChIKeyDPGUOSIIIAPMIN-UHFFFAOYSA-N
XLogP3.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl 3-(6-fluoroquinolin-4-yl)oxypiperidine-1-carboxylate
CID 126573698
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]-2-azaspiro[3.4]octane-2-carboxylate
CID 172782137
tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 90387422
tert-butyl (3R)-3-[[8-(trifluoromethyl)quinolin-5-yl]amino]pyrrolidine-1-carboxylate
CID 156685099
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate
CID 121471762
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate (CID 175301027) is tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccnc3ccc(F)cc23)C1.
What is the InChIKey of tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is DPGUOSIIIAPMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-18(2,3)24-17(23)22-9-7-13(11-22)21-16-6-8-20-15-5-4-12(19)10-14(15)16/h4-6,8,10,13H,7,9,11H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175301027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).