ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate

C15H21F2N3O2 — CID 175928386

IUPACethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc([C@H]2CC3(CCN2)CC(F)(F)C3)cn1
InChIInChI=1S/C15H21F2N3O2/c1-2-22-13(21)8-20-7-11(6-19-20)12-5-14(3-4-18-12)9-15(16,17)10-14/h6-7,12,18H,2-5,8-10H2,1H3/t12-/m1/s1
InChIKeyMBMGVGYJUXIHSV-GFCCVEGCSA-N
MW313.35 g/mol
LogP2.29
Rot. Bonds4

About ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate

ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate (PubChem CID 175928386) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate
PubChem CID175928386
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nameethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc([C@H]2CC3(CCN2)CC(F)(F)C3)cn1
InChIInChI=1S/C15H21F2N3O2/c1-2-22-13(21)8-20-7-11(6-19-20)12-5-14(3-4-18-12)9-15(16,17)10-14/h6-7,12,18H,2-5,8-10H2,1H3/t12-/m1/s1
InChIKeyMBMGVGYJUXIHSV-GFCCVEGCSA-N
XLogP2.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate (CID 175928386) is ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc([C@H]2CC3(CCN2)CC(F)(F)C3)cn1.
What is the InChIKey of ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate?
The InChIKey is MBMGVGYJUXIHSV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-2-22-13(21)8-20-7-11(6-19-20)12-5-14(3-4-18-12)9-15(16,17)10-14/h6-7,12,18H,2-5,8-10H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate has a molecular weight of 313.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6R)-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 175928386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).