[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate

C12H9ClFN3O3 — CID 138521114

IUPAC[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1C=C[C@H](n2cc(F)c3c(Cl)ncnc32)C1
InChIInChI=1S/C12H9ClFN3O3/c13-10-9-8(14)4-17(11(9)16-5-15-10)6-1-2-7(3-6)20-12(18)19/h1-2,4-7H,3H2,(H,18,19)/t6-,7+/m0/s1
InChIKeyOKTBUICPIIERQO-NKWVEPMBSA-N
MW297.67 g/mol
LogP2.79
Rot. Bonds2

About [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate

[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate (PubChem CID 138521114) has the molecular formula C12H9ClFN3O3 and a molecular weight of 297.67 g/mol. Its IUPAC name is [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate
PubChem CID138521114
Molecular FormulaC12H9ClFN3O3
Molecular Weight297.67 g/mol
Exact Mass297.03
IUPAC Name[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1C=C[C@H](n2cc(F)c3c(Cl)ncnc32)C1
InChIInChI=1S/C12H9ClFN3O3/c13-10-9-8(14)4-17(11(9)16-5-15-10)6-1-2-7(3-6)20-12(18)19/h1-2,4-7H,3H2,(H,18,19)/t6-,7+/m0/s1
InChIKeyOKTBUICPIIERQO-NKWVEPMBSA-N
XLogP2.79
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.67
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate?
The IUPAC name of [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate (CID 138521114) is [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate.
What is the SMILES notation for [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate?
The canonical SMILES for [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate is O=C(O)O[C@@H]1C=C[C@H](n2cc(F)c3c(Cl)ncnc32)C1.
What is the InChIKey of [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate?
The InChIKey is OKTBUICPIIERQO-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H9ClFN3O3/c13-10-9-8(14)4-17(11(9)16-5-15-10)6-1-2-7(3-6)20-12(18)19/h1-2,4-7H,3H2,(H,18,19)/t6-,7+/m0/s1.
What are the key properties of [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate?
[(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate has a molecular weight of 297.67 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl] hydrogen carbonate is sourced from PubChem (CID 138521114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).