tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate

C28H36N2O5 — CID 141248515

IUPACtert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate
SMILESCOc1cnc2cccc(C=CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C3=COC(C)(C)O3)c2c1
InChIInChI=1S/C28H36N2O5/c1-27(2,3)35-26(31)30-14-13-20(23(17-30)25-18-33-28(4,5)34-25)10-7-9-19-11-8-12-24-22(19)15-21(32-6)16-29-24/h7-9,11-12,15-16,18,20,23H,10,13-14,17H2,1-6H3/t20-,23+/m1/s1
InChIKeyDWRQJEFLXUULDQ-OFNKIYASSA-N
MW480.61 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate (PubChem CID 141248515) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate
PubChem CID141248515
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Nametert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate
SMILESCOc1cnc2cccc(C=CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C3=COC(C)(C)O3)c2c1
InChIInChI=1S/C28H36N2O5/c1-27(2,3)35-26(31)30-14-13-20(23(17-30)25-18-33-28(4,5)34-25)10-7-9-19-11-8-12-24-22(19)15-21(32-6)16-29-24/h7-9,11-12,15-16,18,20,23H,10,13-14,17H2,1-6H3/t20-,23+/m1/s1
InChIKeyDWRQJEFLXUULDQ-OFNKIYASSA-N
XLogP6.14
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 87498695
tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 68565976
(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 (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl 3-(methoxycarbamoyl)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
CID 143875912
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate
CID 70961020
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
CID 69353248
tert-butyl 4-[2-[(3-formyl-6-methoxyquinolin-4-yl)amino]ethyl]piperidine-1-carboxylate;methoxyethane
CID 143876016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate (CID 141248515) is tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate is COc1cnc2cccc(C=CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C3=COC(C)(C)O3)c2c1.
What is the InChIKey of tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate?
The InChIKey is DWRQJEFLXUULDQ-OFNKIYASSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-27(2,3)35-26(31)30-14-13-20(23(17-30)25-18-33-28(4,5)34-25)10-7-9-19-11-8-12-24-22(19)15-21(32-6)16-29-24/h7-9,11-12,15-16,18,20,23H,10,13-14,17H2,1-6H3/t20-,23+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 141248515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).