tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate

C21H25BrCl2N2O3 — CID 169177507

IUPACtert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOC[C@@H]1CCCN1c1cc(Br)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C21H25BrCl2N2O3/c1-21(2,3)29-18(27)8-10-28-12-13-5-4-9-26(13)17-11-15(22)14-6-7-16(23)19(24)20(14)25-17/h6-7,11,13H,4-5,8-10,12H2,1-3H3/t13-/m0/s1
InChIKeyRMLJEABVZQJUPU-ZDUSSCGKSA-N
MW504.25 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate

tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate (PubChem CID 169177507) has the molecular formula C21H25BrCl2N2O3 and a molecular weight of 504.25 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate
PubChem CID169177507
Molecular FormulaC21H25BrCl2N2O3
Molecular Weight504.25 g/mol
Exact Mass502.04
IUPAC Nametert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOC[C@@H]1CCCN1c1cc(Br)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C21H25BrCl2N2O3/c1-21(2,3)29-18(27)8-10-28-12-13-5-4-9-26(13)17-11-15(22)14-6-7-16(23)19(24)20(14)25-17/h6-7,11,13H,4-5,8-10,12H2,1-3H3/t13-/m0/s1
InChIKeyRMLJEABVZQJUPU-ZDUSSCGKSA-N
XLogP6.02
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.25
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162751128
methyl 3-[[(2S)-1-[7,8-dichloro-4-[(3R)-3-hydroxypyrrolidin-1-yl]quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 162750744
tert-butyl 3-[[(2S)-1-[7-bromo-4-(1,3-oxazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 169177321
tert-butyl 3-[[(2S)-1-[7-bromo-4-(1H-1,2,4-triazol-5-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
CID 170366910
methyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
CID 175441454
3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid
CID 169177421
7,8-dichloro-2-[(2S)-2-(2-diethoxyphosphorylethoxymethyl)pyrrolidin-1-yl]-4-imidazol-1-ylquinoline
CID 167396123
2-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 167395997
2-[[2-[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]acetyl]amino]-2-methylpropanoic acid
CID 162750864
3-[[(2S)-4-cyclohexyl-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 174164762
methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
CID 162750347
2-methylpropyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-5-oxopyrrolidin-2-yl]methoxy]propanoate
CID 162751437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate?
The IUPAC name of tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate (CID 169177507) is tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate is CC(C)(C)OC(=O)CCOC[C@@H]1CCCN1c1cc(Br)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate?
The InChIKey is RMLJEABVZQJUPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25BrCl2N2O3/c1-21(2,3)29-18(27)8-10-28-12-13-5-4-9-26(13)17-11-15(22)14-6-7-16(23)19(24)20(14)25-17/h6-7,11,13H,4-5,8-10,12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate?
tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 504.25 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-1-(4-bromo-7,8-dichloroquinolin-2-yl)pyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 169177507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).