tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C18H25FN2O2 — CID 130252639

IUPACtert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCCc1ccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)cc1F
InChIInChI=1S/C18H25FN2O2/c1-5-13-6-7-14(8-15(13)19)20-9-18(10-20)11-21(12-18)16(22)23-17(2,3)4/h6-8H,5,9-12H2,1-4H3
InChIKeyIYHWJWKRWWZDNV-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 130252639) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID130252639
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Nametert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCCc1ccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)cc1F
InChIInChI=1S/C18H25FN2O2/c1-5-13-6-7-14(8-15(13)19)20-9-18(10-20)11-21(12-18)16(22)23-17(2,3)4/h6-8H,5,9-12H2,1-4H3
InChIKeyIYHWJWKRWWZDNV-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 130252639) is tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is CCc1ccc(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)cc1F.
What is the InChIKey of tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IYHWJWKRWWZDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-5-13-6-7-14(8-15(13)19)20-9-18(10-20)11-21(12-18)16(22)23-17(2,3)4/h6-8H,5,9-12H2,1-4H3.
What are the key properties of tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-ethyl-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 130252639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).