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

C27H34F2N4O2 — CID 161147767

IUPACtert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(F)cc1)C2.Fc1ccc(N2CC3(CNC3)C2)cc1
InChIInChI=1S/C16H21FN2O2.C11H13FN2/c1-15(2,3)21-14(20)19-10-16(11-19)8-18(9-16)13-6-4-12(17)5-7-13;12-9-1-3-10(4-2-9)14-7-11(8-14)5-13-6-11/h4-7H,8-11H2,1-3H3;1-4,13H,5-8H2
InChIKeyUOGXCNPRXCQQDN-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.12
Rot. Bonds2

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

tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 161147767) has the molecular formula C27H34F2N4O2 and a molecular weight of 484.59 g/mol. Its IUPAC name is tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Nametert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane
PubChem CID161147767
Molecular FormulaC27H34F2N4O2
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Nametert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(F)cc1)C2.Fc1ccc(N2CC3(CNC3)C2)cc1
InChIInChI=1S/C16H21FN2O2.C11H13FN2/c1-15(2,3)21-14(20)19-10-16(11-19)8-18(9-16)13-6-4-12(17)5-7-13;12-9-1-3-10(4-2-9)14-7-11(8-14)5-13-6-11/h4-7H,8-11H2,1-3H3;1-4,13H,5-8H2
InChIKeyUOGXCNPRXCQQDN-UHFFFAOYSA-N
XLogP4.12
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane with MolForge

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Related Compounds

tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 6-(6-fluoro-3-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 70822327
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
bis(tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 50902214
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane (CID 161147767) is tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane is CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(F)cc1)C2.Fc1ccc(N2CC3(CNC3)C2)cc1.
What is the InChIKey of tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is UOGXCNPRXCQQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2.C11H13FN2/c1-15(2,3)21-14(20)19-10-16(11-19)8-18(9-16)13-6-4-12(17)5-7-13;12-9-1-3-10(4-2-9)14-7-11(8-14)5-13-6-11/h4-7H,8-11H2,1-3H3;1-4,13H,5-8H2.
What are the key properties of tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane?
tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 484.59 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 161147767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).