tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate

C18H20F2N2O2 — CID 132990403

IUPACtert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2c(F)cc(F)cc2cc1N1CCCC1
InChIInChI=1S/C18H20F2N2O2/c1-18(2,3)24-17(23)16-14(22-6-4-5-7-22)9-11-8-12(19)10-13(20)15(11)21-16/h8-10H,4-7H2,1-3H3
InChIKeyIITLZBGXMCGTET-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate

tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate (PubChem CID 132990403) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate
PubChem CID132990403
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nametert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc2c(F)cc(F)cc2cc1N1CCCC1
InChIInChI=1S/C18H20F2N2O2/c1-18(2,3)24-17(23)16-14(22-6-4-5-7-22)9-11-8-12(19)10-13(20)15(11)21-16/h8-10H,4-7H2,1-3H3
InChIKeyIITLZBGXMCGTET-UHFFFAOYSA-N
XLogP4.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6,8-dichloro-3-pyrrolidin-1-ylquinoline-2-carboxylate
CID 132990407
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
6,8-difluoroquinoline-3-carboxylic acid
CID 22452302
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
tert-butyl N-[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamate
CID 155154580
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
(6,8-difluoro-4-methoxyquinolin-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 71824746
[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 167728053
tert-butyl 4-(4-fluoro-6-trimethylstannyl-2-pyridinyl)piperazine-1-carboxylate
CID 178042562
tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate
CID 165000167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate (CID 132990403) is tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate is CC(C)(C)OC(=O)c1nc2c(F)cc(F)cc2cc1N1CCCC1.
What is the InChIKey of tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate?
The InChIKey is IITLZBGXMCGTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2/c1-18(2,3)24-17(23)16-14(22-6-4-5-7-22)9-11-8-12(19)10-13(20)15(11)21-16/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate?
tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,8-difluoro-3-pyrrolidin-1-ylquinoline-2-carboxylate is sourced from PubChem (CID 132990403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).