[(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone

C21H25FN2O3 — CID 131690557

IUPAC[(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone
SMILESO=C(C1OC2(CCN(C(=O)[C@@H]3C[C@H]3F)CC2)c2ccccc21)N1CCCC1
InChIInChI=1S/C21H25FN2O3/c22-17-13-15(17)19(25)24-11-7-21(8-12-24)16-6-2-1-5-14(16)18(27-21)20(26)23-9-3-4-10-23/h1-2,5-6,15,17-18H,3-4,7-13H2/t15-,17-,18?/m1/s1
InChIKeyKVLWELQUTZCZSM-KOFGWKMWSA-N
MW372.44 g/mol
LogP2.56
Rot. Bonds2

About [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone

[(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone (PubChem CID 131690557) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone
PubChem CID131690557
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name[(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone
SMILESO=C(C1OC2(CCN(C(=O)[C@@H]3C[C@H]3F)CC2)c2ccccc21)N1CCCC1
InChIInChI=1S/C21H25FN2O3/c22-17-13-15(17)19(25)24-11-7-21(8-12-24)16-6-2-1-5-14(16)18(27-21)20(26)23-9-3-4-10-23/h1-2,5-6,15,17-18H,3-4,7-13H2/t15-,17-,18?/m1/s1
InChIKeyKVLWELQUTZCZSM-KOFGWKMWSA-N
XLogP2.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone (CID 131690557) is [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone is O=C(C1OC2(CCN(C(=O)[C@@H]3C[C@H]3F)CC2)c2ccccc21)N1CCCC1.
What is the InChIKey of [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is KVLWELQUTZCZSM-KOFGWKMWSA-N. The full InChI is InChI=1S/C21H25FN2O3/c22-17-13-15(17)19(25)24-11-7-21(8-12-24)16-6-2-1-5-14(16)18(27-21)20(26)23-9-3-4-10-23/h1-2,5-6,15,17-18H,3-4,7-13H2/t15-,17-,18?/m1/s1.
What are the key properties of [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone?
[(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 372.44 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluorocyclopropyl]-[1-(pyrrolidine-1-carbonyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 131690557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).