[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate

C15H19ClFNO5S — CID 122527158

IUPAC[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate
SMILESCCOc1c([C@@H](C)OS(C)(=O)=O)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIInChI=1S/C15H19ClFNO5S/c1-4-22-15-10(8(2)23-24(3,20)21)6-11(16)14(17)13(15)9-5-12(19)18-7-9/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyPGVSRLMTYXHPDV-BDAKNGLRSA-N
MW379.84 g/mol
LogP2.52
Rot. Bonds6

About [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate

[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate (PubChem CID 122527158) has the molecular formula C15H19ClFNO5S and a molecular weight of 379.84 g/mol. Its IUPAC name is [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate
PubChem CID122527158
Molecular FormulaC15H19ClFNO5S
Molecular Weight379.84 g/mol
Exact Mass379.07
IUPAC Name[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate
SMILESCCOc1c([C@@H](C)OS(C)(=O)=O)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIInChI=1S/C15H19ClFNO5S/c1-4-22-15-10(8(2)23-24(3,20)21)6-11(16)14(17)13(15)9-5-12(19)18-7-9/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/t8-,9+/m1/s1
InChIKeyPGVSRLMTYXHPDV-BDAKNGLRSA-N
XLogP2.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate (CID 122527158) is [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate is CCOc1c([C@@H](C)OS(C)(=O)=O)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1.
What is the InChIKey of [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate?
The InChIKey is PGVSRLMTYXHPDV-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H19ClFNO5S/c1-4-22-15-10(8(2)23-24(3,20)21)6-11(16)14(17)13(15)9-5-12(19)18-7-9/h6,8-9H,4-5,7H2,1-3H3,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate?
[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate has a molecular weight of 379.84 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate is sourced from PubChem (CID 122527158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).