tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate

C18H28F2N2O4 — CID 171756030

IUPACtert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCC1CO)CN(C(=O)C1CC1(F)F)C2
InChIInChI=1S/C18H28F2N2O4/c1-16(2,3)26-15(25)22-11-17(6-4-5-12(22)8-23)9-21(10-17)14(24)13-7-18(13,19)20/h12-13,23H,4-11H2,1-3H3
InChIKeyOCXULBBHSLYOCG-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.25
Rot. Bonds2

About tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate

tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate (PubChem CID 171756030) has the molecular formula C18H28F2N2O4 and a molecular weight of 374.43 g/mol. Its IUPAC name is tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate
PubChem CID171756030
Molecular FormulaC18H28F2N2O4
Molecular Weight374.43 g/mol
Exact Mass374.20
IUPAC Nametert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCC1CO)CN(C(=O)C1CC1(F)F)C2
InChIInChI=1S/C18H28F2N2O4/c1-16(2,3)26-15(25)22-11-17(6-4-5-12(22)8-23)9-21(10-17)14(24)13-7-18(13,19)20/h12-13,23H,4-11H2,1-3H3
InChIKeyOCXULBBHSLYOCG-UHFFFAOYSA-N
XLogP2.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
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CID 155904404
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (5S)-5-(hydroxymethyl)-4-azaspiro[2.5]octane-4-carboxylate
CID 162341768
tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11334108
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139
tert-butyl 3-methoxy-2-azaspiro[4.4]nonane-2-carboxylate
CID 168931594
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[4.5]decane-3-carboxylic acid
CID 118990694
tert-butyl 7-(aminomethyl)-2-azaspiro[4.5]decane-2-carboxylate
CID 82379496
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
CID 178201698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate?
The IUPAC name of tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate (CID 171756030) is tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCC1CO)CN(C(=O)C1CC1(F)F)C2.
What is the InChIKey of tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate?
The InChIKey is OCXULBBHSLYOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O4/c1-16(2,3)26-15(25)22-11-17(6-4-5-12(22)8-23)9-21(10-17)14(24)13-7-18(13,19)20/h12-13,23H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate?
tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-difluorocyclopropanecarbonyl)-7-(hydroxymethyl)-2,6-diazaspiro[3.6]decane-6-carboxylate is sourced from PubChem (CID 171756030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).