[(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate

C17H20BrNO5 — CID 135010152

IUPAC[(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate
SMILESCOC(=O)CCC[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1cncc(Br)c1
InChIInChI=1S/C17H20BrNO5/c1-17(7-3-4-15(21)23-2)13(20)5-6-14(17)24-16(22)11-8-12(18)10-19-9-11/h8-10,14H,3-7H2,1-2H3/t14-,17+/m0/s1
InChIKeyOBDYZMIPUSWYQX-WMLDXEAASA-N
MW398.25 g/mol
LogP3.08
Rot. Bonds6

About [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate

[(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate (PubChem CID 135010152) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate
PubChem CID135010152
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Name[(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate
SMILESCOC(=O)CCC[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1cncc(Br)c1
InChIInChI=1S/C17H20BrNO5/c1-17(7-3-4-15(21)23-2)13(20)5-6-14(17)24-16(22)11-8-12(18)10-19-9-11/h8-10,14H,3-7H2,1-2H3/t14-,17+/m0/s1
InChIKeyOBDYZMIPUSWYQX-WMLDXEAASA-N
XLogP3.08
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-bromopyridine-3-carboxylate
CID 140785
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
(2-Oxooxolan-3-yl) 5-bromopyridine-3-carboxylate
CID 2998811
(4-Tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate
CID 2374905
[2-(4-Ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2458500
Methyl 5-bromonicotinoylacetate
CID 2736828
rac-(2R,3R)-2-(5-bromopyridin-3-yl)oxolane-3-carboxylic acid
CID 122155803
ethyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 68749332
Ethyl 2-(5-bromo-2-fluoronicotinoyl)-3-(dimethylamino)acrylate
CID 68749333
prop-2-enyl (Z)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 68792501
Prop-2-enyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 68792503
Ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate
CID 91516501

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate (CID 135010152) is [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate is COC(=O)CCC[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1cncc(Br)c1.
What is the InChIKey of [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate?
The InChIKey is OBDYZMIPUSWYQX-WMLDXEAASA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-17(7-3-4-15(21)23-2)13(20)5-6-14(17)24-16(22)11-8-12(18)10-19-9-11/h8-10,14H,3-7H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate?
[(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate has a molecular weight of 398.25 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(4-methoxy-4-oxobutyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 135010152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).