(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane

C17H31F2NO4 — CID 176950960

IUPAC(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane
SMILESCC.CC(C)C(O)(O)[C@]1(C)N(CC2CC2(F)F)C(O)(O)CC12CC2
InChIInChI=1S/C15H25F2NO4.C2H6/c1-9(2)15(21,22)11(3)12(4-5-12)8-14(19,20)18(11)7-10-6-13(10,16)17;1-2/h9-10,19-22H,4-8H2,1-3H3;1-2H3/t10?,11-;/m1./s1
InChIKeyWLVIIFHWTBUYJI-PSDUUTOMSA-N
MW351.43 g/mol
LogP1.89
Rot. Bonds4

About (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane

(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane (PubChem CID 176950960) has the molecular formula C17H31F2NO4 and a molecular weight of 351.43 g/mol. Its IUPAC name is (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane.

Molecular Properties

Compound Name(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane
PubChem CID176950960
Molecular FormulaC17H31F2NO4
Molecular Weight351.43 g/mol
Exact Mass351.22
IUPAC Name(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane
SMILESCC.CC(C)C(O)(O)[C@]1(C)N(CC2CC2(F)F)C(O)(O)CC12CC2
InChIInChI=1S/C15H25F2NO4.C2H6/c1-9(2)15(21,22)11(3)12(4-5-12)8-14(19,20)18(11)7-10-6-13(10,16)17;1-2/h9-10,19-22H,4-8H2,1-3H3;1-2H3/t10?,11-;/m1./s1
InChIKeyWLVIIFHWTBUYJI-PSDUUTOMSA-N
XLogP1.89
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol
CID 172287782
5-[(2,2-Difluorocyclopropyl)-dihydroxymethyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol
CID 172287873
1-[1-[(2,2-Difluorocyclopropyl)methyl]-2,3,3-trimethylpyrrolidin-2-yl]-2-methylpropane-1,1-diol
CID 172287881
1-[5-[(2,2-Difluorocyclopropyl)methyl]-4-methyl-5-azaspiro[2.4]heptan-4-yl]-2-methylpropane-1,1-diol
CID 172288321
1-[(4R)-5-[(2,2-difluorocyclopropyl)-dihydroxymethyl]-4-methyl-5-azaspiro[2.4]heptan-4-yl]-2-methylpropane-1,1-diol
CID 172288354
1-[5-[(2-Fluorocyclopropyl)methyl]-4-methyl-5-azaspiro[2.4]heptan-4-yl]-2-methylpropane-1,1-diol
CID 172288483
1-[(4R)-5-[(2-fluorocyclopropyl)-dihydroxymethyl]-4-methyl-5-azaspiro[2.4]heptan-4-yl]propane-1,1-diol
CID 172288614
1-[(4R)-5-[(2-fluorocyclopropyl)-dihydroxymethyl]-4-methyl-5-azaspiro[2.4]heptan-4-yl]-2-methylpropane-1,1-diol
CID 172288822
1-[(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-methyl-5-azaspiro[2.4]heptan-4-yl]propane-1,1-diol
CID 172288871
4-(1,1-Dihydroxy-2-methylpropyl)-5-[(2-fluorocyclopropyl)-dihydroxymethyl]-4-methyl-5-azaspiro[2.4]heptane-6,6-diol
CID 172288877
5-[(2,2-Difluorocyclopropyl)-dihydroxymethyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane
CID 172289001
5-[(2,2-Difluorocyclopropyl)-dihydroxymethyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane
CID 172289210

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane?
The IUPAC name of (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane (CID 176950960) is (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane.
What is the SMILES notation for (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane?
The canonical SMILES for (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane is CC.CC(C)C(O)(O)[C@]1(C)N(CC2CC2(F)F)C(O)(O)CC12CC2.
What is the InChIKey of (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane?
The InChIKey is WLVIIFHWTBUYJI-PSDUUTOMSA-N. The full InChI is InChI=1S/C15H25F2NO4.C2H6/c1-9(2)15(21,22)11(3)12(4-5-12)8-14(19,20)18(11)7-10-6-13(10,16)17;1-2/h9-10,19-22H,4-8H2,1-3H3;1-2H3/t10?,11-;/m1./s1.
What are the key properties of (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane?
(4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane has a molecular weight of 351.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(2,2-difluorocyclopropyl)methyl]-4-(1,1-dihydroxy-2-methylpropyl)-4-methyl-5-azaspiro[2.4]heptane-6,6-diol;ethane is sourced from PubChem (CID 176950960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).