methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate

C18H17BrN2O4 — CID 129417220

IUPACmethyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CC[C@H](Oc2ccc(Br)cn2)C1
InChIInChI=1S/C18H17BrN2O4/c1-24-18(23)15-5-3-2-4-14(15)17(22)21-9-8-13(11-21)25-16-7-6-12(19)10-20-16/h2-7,10,13H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyMGKJPLVCJVMUKR-ZDUSSCGKSA-N
MW405.25 g/mol
LogP2.92
Rot. Bonds4

About methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate

methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate (PubChem CID 129417220) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate
PubChem CID129417220
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Namemethyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CC[C@H](Oc2ccc(Br)cn2)C1
InChIInChI=1S/C18H17BrN2O4/c1-24-18(23)15-5-3-2-4-14(15)17(22)21-9-8-13(11-21)25-16-7-6-12(19)10-20-16/h2-7,10,13H,8-9,11H2,1H3/t13-/m0/s1
InChIKeyMGKJPLVCJVMUKR-ZDUSSCGKSA-N
XLogP2.92
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carbonyl]benzoate
CID 121150532
(2-chlorophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639091
(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639097
methyl 2-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzoate
CID 121160877
(2-bromophenyl)-(3-quinoxalin-2-yloxypyrrolidin-1-yl)methanone
CID 126852268
[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 129417270
[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 126852288
(2-bromophenyl)-[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]methanone
CID 90639547
(2,5-dimethylfuran-3-yl)-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129416387
1-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 129417053
(2-ethoxyphenyl)-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 100613636
(2-methoxy-3-pyridinyl)-[(3R)-3-quinolin-2-yloxypyrrolidin-1-yl]methanone
CID 124727992

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate (CID 129417220) is methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CC[C@H](Oc2ccc(Br)cn2)C1.
What is the InChIKey of methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate?
The InChIKey is MGKJPLVCJVMUKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-24-18(23)15-5-3-2-4-14(15)17(22)21-9-8-13(11-21)25-16-7-6-12(19)10-20-16/h2-7,10,13H,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate?
methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate has a molecular weight of 405.25 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-[(5-bromo-2-pyridinyl)oxy]pyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 129417220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).