tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate

C16H23N3O2 — CID 170564992

IUPACtert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12CCCN1[C@H]1c3ccnn3C[C@H]1C2
InChIInChI=1S/C16H23N3O2/c1-15(2,3)21-14(20)16-6-4-8-18(16)13-11(9-16)10-19-12(13)5-7-17-19/h5,7,11,13H,4,6,8-10H2,1-3H3/t11-,13-,16-/m1/s1
InChIKeyKLNQEVDROUPBJX-AXAPSJFSSA-N
MW289.38 g/mol
LogP2.13
Rot. Bonds1

About tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate

tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate (PubChem CID 170564992) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate
PubChem CID170564992
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate
SMILESCC(C)(C)OC(=O)[C@]12CCCN1[C@H]1c3ccnn3C[C@H]1C2
InChIInChI=1S/C16H23N3O2/c1-15(2,3)21-14(20)16-6-4-8-18(16)13-11(9-16)10-19-12(13)5-7-17-19/h5,7,11,13H,4,6,8-10H2,1-3H3/t11-,13-,16-/m1/s1
InChIKeyKLNQEVDROUPBJX-AXAPSJFSSA-N
XLogP2.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-methylpropan-2-yl)oxymethyl]-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene
CID 171590917
tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 170564988
tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 171590867
8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590857
8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 164922734
tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 174320947
tert-butyl (2S,3aS)-2-[bis[(1S)-1-phenylethyl]carbamoyl]-3,4,5,6-tetrahydro-2H-pyrrolo[1,2-b][1,2]oxazole-3a-carboxylate
CID 101383196
methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate
CID 57404200
tert-butyl 1-piperidin-1-ylcyclohexane-1-carboxylate
CID 174921229
tert-butyl 4,4-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166543205
2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590795
methyl 8,8-dimethyl-4,15-diaza-8-silatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5-triene-11-carboxylate
CID 135014908

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate?
The IUPAC name of tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate (CID 170564992) is tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate?
The canonical SMILES for tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate is CC(C)(C)OC(=O)[C@]12CCCN1[C@H]1c3ccnn3C[C@H]1C2.
What is the InChIKey of tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate?
The InChIKey is KLNQEVDROUPBJX-AXAPSJFSSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-15(2,3)21-14(20)16-6-4-8-18(16)13-11(9-16)10-19-12(13)5-7-17-19/h5,7,11,13H,4,6,8-10H2,1-3H3/t11-,13-,16-/m1/s1.
What are the key properties of tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate?
tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate is sourced from PubChem (CID 170564992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).