[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate

C17H16FNO4 — CID 99607288

IUPAC[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate
SMILESO=C(OC[C@H]1CC(=O)N(C2CC2)C1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C17H16FNO4/c18-12-1-4-14-11(6-12)7-15(23-14)17(21)22-9-10-5-16(20)19(8-10)13-2-3-13/h1,4,6-7,10,13H,2-3,5,8-9H2/t10-/m0/s1
InChIKeyHSMJVIAIDSTYEM-JTQLQIEISA-N
MW317.32 g/mol
LogP2.74
Rot. Bonds4

About [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate

[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate (PubChem CID 99607288) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate
PubChem CID99607288
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate
SMILESO=C(OC[C@H]1CC(=O)N(C2CC2)C1)c1cc2cc(F)ccc2o1
InChIInChI=1S/C17H16FNO4/c18-12-1-4-14-11(6-12)7-15(23-14)17(21)22-9-10-5-16(20)19(8-10)13-2-3-13/h1,4,6-7,10,13H,2-3,5,8-9H2/t10-/m0/s1
InChIKeyHSMJVIAIDSTYEM-JTQLQIEISA-N
XLogP2.74
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 3,5-dimethylbenzoate
CID 97047531
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 3-fluoro-4-pyrrolidin-1-ylbenzoate
CID 75397933
[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2,4-dimethylbenzoate
CID 97047499
2-cycloheptyl-1-(5-fluoro-1-benzofuran-2-yl)ethanone
CID 115808809
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 3-methylthiophene-2-carboxylate
CID 71857487
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 4-(diethylaminomethyl)benzoate
CID 119038618
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 2-(4-iodophenyl)acetate
CID 99800520
(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl 2-(1-benzothiophen-2-yl)acetate
CID 126834061
1-[1-(5-fluoro-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-diazinan-2-one
CID 139011962
N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-(4-fluorophenyl)propanamide
CID 110719904
2,3-dihydro-1H-inden-2-yl-(5-fluoro-1-benzofuran-2-yl)methanone
CID 114725484
[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 97047508

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate?
The IUPAC name of [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate (CID 99607288) is [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate?
The canonical SMILES for [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate is O=C(OC[C@H]1CC(=O)N(C2CC2)C1)c1cc2cc(F)ccc2o1.
What is the InChIKey of [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate?
The InChIKey is HSMJVIAIDSTYEM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16FNO4/c18-12-1-4-14-11(6-12)7-15(23-14)17(21)22-9-10-5-16(20)19(8-10)13-2-3-13/h1,4,6-7,10,13H,2-3,5,8-9H2/t10-/m0/s1.
What are the key properties of [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate?
[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl 5-fluoro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 99607288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).