tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate

C25H35FN2O6 — CID 71052996

IUPACtert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
SMILESCOc1ccc2ncc(F)c(C(O)CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3[C@@H](O)CO)c2c1
InChIInChI=1S/C25H35FN2O6/c1-25(2,3)34-24(32)28-10-9-15(18(13-28)22(31)14-29)5-8-21(30)23-17-11-16(33-4)6-7-20(17)27-12-19(23)26/h6-7,11-12,15,18,21-22,29-31H,5,8-10,13-14H2,1-4H3/t15-,18+,21?,22+/m1/s1
InChIKeyZEYLSEVMXSIVEY-DCTBPFEMSA-N
MW478.56 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate (PubChem CID 71052996) has the molecular formula C25H35FN2O6 and a molecular weight of 478.56 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
PubChem CID71052996
Molecular FormulaC25H35FN2O6
Molecular Weight478.56 g/mol
Exact Mass478.25
IUPAC Nametert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
SMILESCOc1ccc2ncc(F)c(C(O)CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3[C@@H](O)CO)c2c1
InChIInChI=1S/C25H35FN2O6/c1-25(2,3)34-24(32)28-10-9-15(18(13-28)22(31)14-29)5-8-21(30)23-17-11-16(33-4)6-7-20(17)27-12-19(23)26/h6-7,11-12,15,18,21-22,29-31H,5,8-10,13-14H2,1-4H3/t15-,18+,21?,22+/m1/s1
InChIKeyZEYLSEVMXSIVEY-DCTBPFEMSA-N
XLogP3.42
TPSA112.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate
CID 139996950
tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
CID 69353248
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 87498695
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22643893
(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
2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 69361392
tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate
CID 70961020
3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal
CID 145147650
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 N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate
CID 67366628
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate (CID 71052996) is tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate is COc1ccc2ncc(F)c(C(O)CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3[C@@H](O)CO)c2c1.
What is the InChIKey of tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate?
The InChIKey is ZEYLSEVMXSIVEY-DCTBPFEMSA-N. The full InChI is InChI=1S/C25H35FN2O6/c1-25(2,3)34-24(32)28-10-9-15(18(13-28)22(31)14-29)5-8-21(30)23-17-11-16(33-4)6-7-20(17)27-12-19(23)26/h6-7,11-12,15,18,21-22,29-31H,5,8-10,13-14H2,1-4H3/t15-,18+,21?,22+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate has a molecular weight of 478.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 71052996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).