tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate

C16H21N5O3 — CID 171094764

IUPACtert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3nc(C#N)c(N)cc3OC[C@@H]2C1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(22)20-4-5-21-10(8-20)9-23-13-6-11(18)12(7-17)19-14(13)21/h6,10H,4-5,8-9,18H2,1-3H3/t10-/m0/s1
InChIKeyDGDMGOGWNFXKHM-JTQLQIEISA-N
MW331.38 g/mol
LogP1.35
Rot. Bonds

About tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate

tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate (PubChem CID 171094764) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
PubChem CID171094764
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Nametert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3nc(C#N)c(N)cc3OC[C@@H]2C1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(22)20-4-5-21-10(8-20)9-23-13-6-11(18)12(7-17)19-14(13)21/h6,10H,4-5,8-9,18H2,1-3H3/t10-/m0/s1
InChIKeyDGDMGOGWNFXKHM-JTQLQIEISA-N
XLogP1.35
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

(10S)-5-amino-12-but-2-ynoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-4-carbonitrile
CID 171094990
tert-butyl 5-bromo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242384
tert-butyl 5-prop-1-en-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 167242379
tert-butyl (4aS)-9-cyano-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 171095007
tert-butyl (4aS)-8-amino-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 155694982
tert-butyl 8-carbamoyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 170727205
9-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 170727077
tert-butyl 9-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate
CID 142373351
tert-butyl 4-oxo-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-12-carboxylate
CID 164899587
tert-butyl (11R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-(trifluoromethyl)-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene-13-carboxylate
CID 171587640
tert-butyl (11S)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842
tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 69036485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate (CID 171094764) is tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate is CC(C)(C)OC(=O)N1CCN2c3nc(C#N)c(N)cc3OC[C@@H]2C1.
What is the InChIKey of tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is DGDMGOGWNFXKHM-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N5O3/c1-16(2,3)24-15(22)20-4-5-21-10(8-20)9-23-13-6-11(18)12(7-17)19-14(13)21/h6,10H,4-5,8-9,18H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10S)-5-amino-4-cyano-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 171094764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).