methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate

C12H12BrNO5S — CID 168693346

IUPACmethyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1scc(Br)c1N1CC(C(=O)OC)CC1=O
InChIInChI=1S/C12H12BrNO5S/c1-18-11(16)6-3-8(15)14(4-6)9-7(13)5-20-10(9)12(17)19-2/h5-6H,3-4H2,1-2H3
InChIKeyBDUJWRDCZFNLOJ-UHFFFAOYSA-N
MW362.20 g/mol
LogP1.82
Rot. Bonds3

About methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693346) has the molecular formula C12H12BrNO5S and a molecular weight of 362.20 g/mol. Its IUPAC name is methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693346
Molecular FormulaC12H12BrNO5S
Molecular Weight362.20 g/mol
Exact Mass360.96
IUPAC Namemethyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1scc(Br)c1N1CC(C(=O)OC)CC1=O
InChIInChI=1S/C12H12BrNO5S/c1-18-11(16)6-3-8(15)14(4-6)9-7(13)5-20-10(9)12(17)19-2/h5-6H,3-4H2,1-2H3
InChIKeyBDUJWRDCZFNLOJ-UHFFFAOYSA-N
XLogP1.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693950
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694483
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168694604
methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512
methyl 1-(6-bromo-2-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693487
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168693609

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate (CID 168693346) is methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1scc(Br)c1N1CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BDUJWRDCZFNLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5S/c1-18-11(16)6-3-8(15)14(4-6)9-7(13)5-20-10(9)12(17)19-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 362.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).