tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate

C18H26N4O2Se — CID 114235375

IUPACtert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2N=[Se]=N3)C(C)(C)C1
InChIInChI=1S/C18H26N4O2Se/c1-17(2,3)24-16(23)22-10-9-14(18(4,5)11-22)19-12-7-6-8-13-15(12)21-25-20-13/h6-8,14,19H,9-11H2,1-5H3
InChIKeyOIAKIJMUOAGSPN-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate

tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 114235375) has the molecular formula C18H26N4O2Se and a molecular weight of 409.39 g/mol. Its IUPAC name is tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate
PubChem CID114235375
Molecular FormulaC18H26N4O2Se
Molecular Weight409.39 g/mol
Exact Mass410.12
IUPAC Nametert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2N=[Se]=N3)C(C)(C)C1
InChIInChI=1S/C18H26N4O2Se/c1-17(2,3)24-16(23)22-10-9-14(18(4,5)11-22)19-12-7-6-8-13-15(12)21-25-20-13/h6-8,14,19H,9-11H2,1-5H3
InChIKeyOIAKIJMUOAGSPN-UHFFFAOYSA-N
XLogP4.48
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate
CID 113250379
tert-butyl 4-(2-chloro-6-methylanilino)-3,3-dimethylpiperidine-1-carboxylate
CID 114235474
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
tert-butyl (4R)-3,3-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 86707892
tert-butyl 3,3-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 114235505
tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpiperidine-1-carboxylate
CID 114235518
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl 4-(1-cyclopropyl-4-methylpyrazol-5-yl)-3,3-dimethylpiperidine-1-carboxylate
CID 171506360
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate (CID 114235375) is tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2N=[Se]=N3)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is OIAKIJMUOAGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2Se/c1-17(2,3)24-16(23)22-10-9-14(18(4,5)11-22)19-12-7-6-8-13-15(12)21-25-20-13/h6-8,14,19H,9-11H2,1-5H3.
What are the key properties of tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate?
tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 114235375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).