tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C16H21BrN2O2 — CID 170087679

IUPACtert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1cccc(Br)c1)C2
InChIInChI=1S/C16H21BrN2O2/c1-15(2,3)21-14(20)19-10-16(11-19)8-18(9-16)13-6-4-5-12(17)7-13/h4-7H,8-11H2,1-3H3
InChIKeyGTDYSFCMVCLTIF-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.51
Rot. Bonds1

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

tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 170087679) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID170087679
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Nametert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1cccc(Br)c1)C2
InChIInChI=1S/C16H21BrN2O2/c1-15(2,3)21-14(20)19-10-16(11-19)8-18(9-16)13-6-4-5-12(17)7-13/h4-7H,8-11H2,1-3H3
InChIKeyGTDYSFCMVCLTIF-UHFFFAOYSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 6-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979336
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
tert-butyl 6-(6-fluoro-3-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 70822327
tert-butyl 6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate;2-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane
CID 161147767
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 170087679) is tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1cccc(Br)c1)C2.
What is the InChIKey of tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GTDYSFCMVCLTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-15(2,3)21-14(20)19-10-16(11-19)8-18(9-16)13-6-4-5-12(17)7-13/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 353.26 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170087679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).