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

C18H22BrNO5 — CID 135010151

IUPAC[(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate
SMILESCOC(=O)CCCC[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1cncc(Br)c1
InChIInChI=1S/C18H22BrNO5/c1-18(8-4-3-5-16(22)24-2)14(21)6-7-15(18)25-17(23)12-9-13(19)11-20-10-12/h9-11,15H,3-8H2,1-2H3/t15-,18+/m0/s1
InChIKeyAYQZRVUYIPLYJT-MAUKXSAKSA-N
MW412.28 g/mol
LogP3.47
Rot. Bonds7

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

[(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate (PubChem CID 135010151) has the molecular formula C18H22BrNO5 and a molecular weight of 412.28 g/mol. Its IUPAC name is [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate
PubChem CID135010151
Molecular FormulaC18H22BrNO5
Molecular Weight412.28 g/mol
Exact Mass411.07
IUPAC Name[(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate
SMILESCOC(=O)CCCC[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1cncc(Br)c1
InChIInChI=1S/C18H22BrNO5/c1-18(8-4-3-5-16(22)24-2)14(21)6-7-15(18)25-17(23)12-9-13(19)11-20-10-12/h9-11,15H,3-8H2,1-2H3/t15-,18+/m0/s1
InChIKeyAYQZRVUYIPLYJT-MAUKXSAKSA-N
XLogP3.47
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-bromopyridine-3-carboxylate
CID 140785
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
(4-Tert-butylcyclohexyl) 5-bromopyridine-3-carboxylate
CID 2374905
[2-(4-Ethylphenyl)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2458500
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
Ethyl 2-(5-bromo-2-fluoropyridine-3-carbonyl)pent-2-enoate
CID 91516501
Propan-2-yl 6-bromo-5-(fluoromethyl)pyridine-3-carboxylate
CID 142742824
ethyl (E)-2-(5-bromo-2-fluoropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 156309635
Pyridine-3-carboxylic acid, 5-bromo-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
CID 579884
Benzyl 5-bromopyridine-3-carboxylate
CID 837051

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate (CID 135010151) is [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate is COC(=O)CCCC[C@]1(C)C(=O)CC[C@@H]1OC(=O)c1cncc(Br)c1.
What is the InChIKey of [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate?
The InChIKey is AYQZRVUYIPLYJT-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H22BrNO5/c1-18(8-4-3-5-16(22)24-2)14(21)6-7-15(18)25-17(23)12-9-13(19)11-20-10-12/h9-11,15H,3-8H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate?
[(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate has a molecular weight of 412.28 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(5-methoxy-5-oxopentyl)-2-methyl-3-oxocyclopentyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 135010151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).