tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate

C25H31FN2O4 — CID 69345737

IUPACtert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CCC(=O)c1c(F)cnc2ccc(OC)cc12
InChIInChI=1S/C25H31FN2O4/c1-6-16-15-28(24(30)32-25(2,3)4)12-11-17(16)7-10-22(29)23-19-13-18(31-5)8-9-21(19)27-14-20(23)26/h6,8-9,13-14,16-17H,1,7,10-12,15H2,2-5H3/t16-,17+/m0/s1
InChIKeyOREGNAKZSUKOPB-DLBZAZTESA-N
MW442.53 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 69345737) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
PubChem CID69345737
Molecular FormulaC25H31FN2O4
Molecular Weight442.53 g/mol
Exact Mass442.23
IUPAC Nametert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
SMILESC=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CCC(=O)c1c(F)cnc2ccc(OC)cc12
InChIInChI=1S/C25H31FN2O4/c1-6-16-15-28(24(30)32-25(2,3)4)12-11-17(16)7-10-22(29)23-19-13-18(31-5)8-9-21(19)27-14-20(23)26/h6,8-9,13-14,16-17H,1,7,10-12,15H2,2-5H3/t16-,17+/m0/s1
InChIKeyOREGNAKZSUKOPB-DLBZAZTESA-N
XLogP5.40
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 69351787
tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 87498695
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69346423
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21113275
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 69345640
(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 143875852
tert-butyl 4-[2-[(3-formyl-6-methoxyquinolin-4-yl)amino]ethyl]piperidine-1-carboxylate;methoxyethane
CID 143876016
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid
CID 87793688
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 69346381

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate (CID 69345737) is tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate is C=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CCC(=O)c1c(F)cnc2ccc(OC)cc12.
What is the InChIKey of tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is OREGNAKZSUKOPB-DLBZAZTESA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-6-16-15-28(24(30)32-25(2,3)4)12-11-17(16)7-10-22(29)23-19-13-18(31-5)8-9-21(19)27-14-20(23)26/h6,8-9,13-14,16-17H,1,7,10-12,15H2,2-5H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 442.53 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 69345737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).