1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

C20H25FN2O4 — CID 131690141

IUPAC1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCOCCNC(=O)C1OC2(CCN(C(=O)[C@@H]3C[C@H]3F)CC2)c2ccccc21
InChIInChI=1S/C20H25FN2O4/c1-26-11-8-22-18(24)17-13-4-2-3-5-15(13)20(27-17)6-9-23(10-7-20)19(25)14-12-16(14)21/h2-5,14,16-17H,6-12H2,1H3,(H,22,24)/t14-,16-,17?/m1/s1
InChIKeyHNACXWZHPRLCAQ-IYNBXCLQSA-N
MW376.43 g/mol
LogP1.70
Rot. Bonds5

About 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide

1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (PubChem CID 131690141) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
PubChem CID131690141
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide
SMILESCOCCNC(=O)C1OC2(CCN(C(=O)[C@@H]3C[C@H]3F)CC2)c2ccccc21
InChIInChI=1S/C20H25FN2O4/c1-26-11-8-22-18(24)17-13-4-2-3-5-15(13)20(27-17)6-9-23(10-7-20)19(25)14-12-16(14)21/h2-5,14,16-17H,6-12H2,1H3,(H,22,24)/t14-,16-,17?/m1/s1
InChIKeyHNACXWZHPRLCAQ-IYNBXCLQSA-N
XLogP1.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide (CID 131690141) is 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is COCCNC(=O)C1OC2(CCN(C(=O)[C@@H]3C[C@H]3F)CC2)c2ccccc21.
What is the InChIKey of 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
The InChIKey is HNACXWZHPRLCAQ-IYNBXCLQSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-26-11-8-22-18(24)17-13-4-2-3-5-15(13)20(27-17)6-9-23(10-7-20)19(25)14-12-16(14)21/h2-5,14,16-17H,6-12H2,1H3,(H,22,24)/t14-,16-,17?/m1/s1.
What are the key properties of 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide?
1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(1S,2R)-2-fluorocyclopropanecarbonyl]-N-(2-methoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 131690141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).