ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate

C19H31FN2O5 — CID 135030767

IUPACditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)OC(C)(C)C)C[C@]2(F)C=O
InChIInChI=1S/C19H31FN2O5/c1-16(2,3)26-14(24)21-9-7-18(8-10-21)11-22(12-19(18,20)13-23)15(25)27-17(4,5)6/h13H,7-12H2,1-6H3/t19-/m0/s1
InChIKeyYHYQBADGCWXGCJ-IBGZPJMESA-N
MW386.46 g/mol
LogP3.16
Rot. Bonds1

About ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate

ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate (PubChem CID 135030767) has the molecular formula C19H31FN2O5 and a molecular weight of 386.46 g/mol. Its IUPAC name is ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
PubChem CID135030767
Molecular FormulaC19H31FN2O5
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Nameditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)OC(C)(C)C)C[C@]2(F)C=O
InChIInChI=1S/C19H31FN2O5/c1-16(2,3)26-14(24)21-9-7-18(8-10-21)11-22(12-19(18,20)13-23)15(25)27-17(4,5)6/h13H,7-12H2,1-6H3/t19-/m0/s1
InChIKeyYHYQBADGCWXGCJ-IBGZPJMESA-N
XLogP3.16
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate?
The IUPAC name of ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate (CID 135030767) is ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate.
What is the SMILES notation for ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate?
The canonical SMILES for ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)OC(C)(C)C)C[C@]2(F)C=O.
What is the InChIKey of ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate?
The InChIKey is YHYQBADGCWXGCJ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31FN2O5/c1-16(2,3)26-14(24)21-9-7-18(8-10-21)11-22(12-19(18,20)13-23)15(25)27-17(4,5)6/h13H,7-12H2,1-6H3/t19-/m0/s1.
What are the key properties of ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate?
ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate has a molecular weight of 386.46 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4S)-4-fluoro-4-formyl-2,8-diazaspiro[4.5]decane-2,8-dicarboxylate is sourced from PubChem (CID 135030767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).