methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C21H29F2N3O3 — CID 123332647

IUPACmethyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)N1CCC2(CCN(C3COC(c4cc(F)ccc4F)C(N)C3)CC2)C1
InChIInChI=1S/C21H29F2N3O3/c1-28-20(27)26-9-6-21(13-26)4-7-25(8-5-21)15-11-18(24)19(29-12-15)16-10-14(22)2-3-17(16)23/h2-3,10,15,18-19H,4-9,11-13,24H2,1H3
InChIKeyCRXZHZFZODUVPT-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.68
Rot. Bonds2

About methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 123332647) has the molecular formula C21H29F2N3O3 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID123332647
Molecular FormulaC21H29F2N3O3
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Namemethyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)N1CCC2(CCN(C3COC(c4cc(F)ccc4F)C(N)C3)CC2)C1
InChIInChI=1S/C21H29F2N3O3/c1-28-20(27)26-9-6-21(13-26)4-7-25(8-5-21)15-11-18(24)19(29-12-15)16-10-14(22)2-3-17(16)23/h2-3,10,15,18-19H,4-9,11-13,24H2,1H3
InChIKeyCRXZHZFZODUVPT-UHFFFAOYSA-N
XLogP2.68
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 123332647) is methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is COC(=O)N1CCC2(CCN(C3COC(c4cc(F)ccc4F)C(N)C3)CC2)C1.
What is the InChIKey of methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is CRXZHZFZODUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O3/c1-28-20(27)26-9-6-21(13-26)4-7-25(8-5-21)15-11-18(24)19(29-12-15)16-10-14(22)2-3-17(16)23/h2-3,10,15,18-19H,4-9,11-13,24H2,1H3.
What are the key properties of methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 123332647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).