methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate

C11H10BrClN2O3 — CID 168694987

IUPACmethyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncc(Cl)cc2Br)C1
InChIInChI=1S/C11H10BrClN2O3/c1-18-11(17)6-2-9(16)15(5-6)10-8(12)3-7(13)4-14-10/h3-4,6H,2,5H2,1H3
InChIKeyPILKIYJRSGNOHQ-UHFFFAOYSA-N
MW333.57 g/mol
LogP2.02
Rot. Bonds2

About methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694987) has the molecular formula C11H10BrClN2O3 and a molecular weight of 333.57 g/mol. Its IUPAC name is methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694987
Molecular FormulaC11H10BrClN2O3
Molecular Weight333.57 g/mol
Exact Mass331.96
IUPAC Namemethyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncc(Cl)cc2Br)C1
InChIInChI=1S/C11H10BrClN2O3/c1-18-11(17)6-2-9(16)15(5-6)10-8(12)3-7(13)4-14-10/h3-4,6H,2,5H2,1H3
InChIKeyPILKIYJRSGNOHQ-UHFFFAOYSA-N
XLogP2.02
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694945
1-(3-bromo-5-chloro-2-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663833
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl 1-(5-bromo-6-chloropyrazin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694974
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
1-(3-bromo-5-chloro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686176
[1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682854
methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693835
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
1-(3,5-dichloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168698108
methyl 1-(5-aminopyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695356
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate (CID 168694987) is methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ncc(Cl)cc2Br)C1.
What is the InChIKey of methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PILKIYJRSGNOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O3/c1-18-11(17)6-2-9(16)15(5-6)10-8(12)3-7(13)4-14-10/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 333.57 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).