tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C25H36BrClN2O4 — CID 170428814

IUPACtert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCCc3cc(Cl)cc(Br)c32)C[C@@]1(C)CO[C@H]1CCCCO1
InChIInChI=1S/C25H36BrClN2O4/c1-24(2,3)33-23(30)29-15-19(14-25(29,4)16-32-21-9-5-6-11-31-21)28-10-7-8-17-12-18(27)13-20(26)22(17)28/h12-13,19,21H,5-11,14-16H2,1-4H3/t19-,21-,25-/m0/s1
InChIKeyASMOXHIEJDGZRC-OWHZGTRUSA-N
MW543.93 g/mol
LogP6.17
Rot. Bonds4

About tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 170428814) has the molecular formula C25H36BrClN2O4 and a molecular weight of 543.93 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID170428814
Molecular FormulaC25H36BrClN2O4
Molecular Weight543.93 g/mol
Exact Mass542.15
IUPAC Nametert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCCc3cc(Cl)cc(Br)c32)C[C@@]1(C)CO[C@H]1CCCCO1
InChIInChI=1S/C25H36BrClN2O4/c1-24(2,3)33-23(30)29-15-19(14-25(29,4)16-32-21-9-5-6-11-31-21)28-10-7-8-17-12-18(27)13-20(26)22(17)28/h12-13,19,21H,5-11,14-16H2,1-4H3/t19-,21-,25-/m0/s1
InChIKeyASMOXHIEJDGZRC-OWHZGTRUSA-N
XLogP6.17
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.93
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate
CID 164871284
tert-butyl (2S,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170428973
tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
CID 170428843
tert-butyl (2R,4S)-4-[6-chloro-8-[2-(hydroxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-(methoxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 164871653
tert-butyl 3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 171575197
tert-butyl (3S)-3-[6-chloro-8-[6-fluoro-2-(oxan-2-yloxymethyl)thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 171574982
tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 164871474
tert-butyl 3-(8-bromo-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrrolidine-1-carboxylate
CID 164871469
tert-butyl 3-[8-bromo-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]pyrrolidine-1-carboxylate
CID 170429256
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylpyrrolidine-1,2-dicarboxylate
CID 171575125
1-(azepan-4-yl)-8-bromo-6-chloro-3,4-dihydro-2H-quinoline
CID 164871940
tert-butyl 1-(oxan-2-yloxymethyl)cyclopropane-1-carboxylate
CID 143065428

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 170428814) is tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCCc3cc(Cl)cc(Br)c32)C[C@@]1(C)CO[C@H]1CCCCO1.
What is the InChIKey of tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is ASMOXHIEJDGZRC-OWHZGTRUSA-N. The full InChI is InChI=1S/C25H36BrClN2O4/c1-24(2,3)33-23(30)29-15-19(14-25(29,4)16-32-21-9-5-6-11-31-21)28-10-7-8-17-12-18(27)13-20(26)22(17)28/h12-13,19,21H,5-11,14-16H2,1-4H3/t19-,21-,25-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 543.93 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170428814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).