methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate

C24H32FN3O5 — CID 68529583

IUPACmethyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
SMILESCOC(=O)C(CN1CC[C@H](CNC(=O)OC(C)(C)C)C1)c1c(F)ccc2ccc(OC)nc12
InChIInChI=1S/C24H32FN3O5/c1-24(2,3)33-23(30)26-12-15-10-11-28(13-15)14-17(22(29)32-5)20-18(25)8-6-16-7-9-19(31-4)27-21(16)20/h6-9,15,17H,10-14H2,1-5H3,(H,26,30)/t15-,17?/m1/s1
InChIKeyACMKXWWFHBKWBE-LDCVWXEPSA-N
MW461.53 g/mol
LogP3.49
Rot. Bonds7

About methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate

methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate (PubChem CID 68529583) has the molecular formula C24H32FN3O5 and a molecular weight of 461.53 g/mol. Its IUPAC name is methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
PubChem CID68529583
Molecular FormulaC24H32FN3O5
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Namemethyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
SMILESCOC(=O)C(CN1CC[C@H](CNC(=O)OC(C)(C)C)C1)c1c(F)ccc2ccc(OC)nc12
InChIInChI=1S/C24H32FN3O5/c1-24(2,3)33-23(30)26-12-15-10-11-28(13-15)14-17(22(29)32-5)20-18(25)8-6-16-7-9-19(31-4)27-21(16)20/h6-9,15,17H,10-14H2,1-5H3,(H,26,30)/t15-,17?/m1/s1
InChIKeyACMKXWWFHBKWBE-LDCVWXEPSA-N
XLogP3.49
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]propanoate
CID 87486921
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 68529498
tert-butyl 4-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-methoxy-3-oxopropyl]piperazine-1-carboxylate
CID 68554365
tert-butyl N-[1-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamate
CID 66971140
benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 59026170
tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate
CID 70883923
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]acetic acid
CID 66566396

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate (CID 68529583) is methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate is COC(=O)C(CN1CC[C@H](CNC(=O)OC(C)(C)C)C1)c1c(F)ccc2ccc(OC)nc12.
What is the InChIKey of methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate?
The InChIKey is ACMKXWWFHBKWBE-LDCVWXEPSA-N. The full InChI is InChI=1S/C24H32FN3O5/c1-24(2,3)33-23(30)26-12-15-10-11-28(13-15)14-17(22(29)32-5)20-18(25)8-6-16-7-9-19(31-4)27-21(16)20/h6-9,15,17H,10-14H2,1-5H3,(H,26,30)/t15-,17?/m1/s1.
What are the key properties of methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate?
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate has a molecular weight of 461.53 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 68529583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).