4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride

C27H30ClFN2O2 — CID 58353283

IUPAC4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride
SMILESC[C@H](c1ccc(C(=O)F)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C27H30ClFN2O2/c1-17(18-8-10-19(11-9-18)24(29)32)31-25(33)23(20-6-5-7-22(28)16-20)30-27(31)14-12-21(13-15-27)26(2,3)4/h5-11,16-17,21H,12-15H2,1-4H3/t17-,21?,27?/m1/s1
InChIKeyPUDDPGONVIVTOE-QRUJNEEXSA-N
MW469.00 g/mol
LogP6.77
Rot. Bonds4

About 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride

4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride (PubChem CID 58353283) has the molecular formula C27H30ClFN2O2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride
PubChem CID58353283
Molecular FormulaC27H30ClFN2O2
Molecular Weight469.00 g/mol
Exact Mass468.20
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride
SMILESC[C@H](c1ccc(C(=O)F)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C27H30ClFN2O2/c1-17(18-8-10-19(11-9-18)24(29)32)31-25(33)23(20-6-5-7-22(28)16-20)30-27(31)14-12-21(13-15-27)26(2,3)4/h5-11,16-17,21H,12-15H2,1-4H3/t17-,21?,27?/m1/s1
InChIKeyPUDDPGONVIVTOE-QRUJNEEXSA-N
XLogP6.77
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride (CID 58353283) is 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride is C[C@H](c1ccc(C(=O)F)cc1)N1C(=O)C(c2cccc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride?
The InChIKey is PUDDPGONVIVTOE-QRUJNEEXSA-N. The full InChI is InChI=1S/C27H30ClFN2O2/c1-17(18-8-10-19(11-9-18)24(29)32)31-25(33)23(20-6-5-7-22(28)16-20)30-27(31)14-12-21(13-15-27)26(2,3)4/h5-11,16-17,21H,12-15H2,1-4H3/t17-,21?,27?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride?
4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride has a molecular weight of 469.00 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(3-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl fluoride is sourced from PubChem (CID 58353283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).