methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate

C12H11IN4O3 — CID 168695056

IUPACmethyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncnc3[nH]cc(I)c23)C1
InChIInChI=1S/C12H11IN4O3/c1-20-12(19)6-2-8(18)17(4-6)11-9-7(13)3-14-10(9)15-5-16-11/h3,5-6H,2,4H2,1H3,(H,14,15,16)
InChIKeyXFUMCVQCXSMTKB-UHFFFAOYSA-N
MW386.15 g/mol
LogP1.09
Rot. Bonds2

About methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695056) has the molecular formula C12H11IN4O3 and a molecular weight of 386.15 g/mol. Its IUPAC name is methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168695056
Molecular FormulaC12H11IN4O3
Molecular Weight386.15 g/mol
Exact Mass385.99
IUPAC Namemethyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ncnc3[nH]cc(I)c23)C1
InChIInChI=1S/C12H11IN4O3/c1-20-12(19)6-2-8(18)17(4-6)11-9-7(13)3-14-10(9)15-5-16-11/h3,5-6H,2,4H2,1H3,(H,14,15,16)
InChIKeyXFUMCVQCXSMTKB-UHFFFAOYSA-N
XLogP1.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate
CID 168695495
methyl 1-(5-aminopyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695356
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl 1-(6-bromoquinazolin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695059
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695320
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694945
methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695409
methyl 1-(4-carbamothioylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 134112418
methyl 1-(6-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694752
methyl 1-(3-ethyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693214

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate (CID 168695056) is methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ncnc3[nH]cc(I)c23)C1.
What is the InChIKey of methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XFUMCVQCXSMTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O3/c1-20-12(19)6-2-8(18)17(4-6)11-9-7(13)3-14-10(9)15-5-16-11/h3,5-6H,2,4H2,1H3,(H,14,15,16).
What are the key properties of methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 386.15 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).