tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate

C17H25N3O3 — CID 137250376

IUPACtert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1C(C)CC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-9-6-7-12-14-11(15(21)19-10(2)18-14)8-13(9)20(12)16(22)23-17(3,4)5/h9,12-13H,6-8H2,1-5H3,(H,18,19,21)/t9?,12-,13-/m0/s1
InChIKeyMAOXICZHSVOMEU-AXRFISIWSA-N
MW319.41 g/mol
LogP2.71
Rot. Bonds

About tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate

tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate (PubChem CID 137250376) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
PubChem CID137250376
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1C(C)CC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-9-6-7-12-14-11(15(21)19-10(2)18-14)8-13(9)20(12)16(22)23-17(3,4)5/h9,12-13H,6-8H2,1-5H3,(H,18,19,21)/t9?,12-,13-/m0/s1
InChIKeyMAOXICZHSVOMEU-AXRFISIWSA-N
XLogP2.71
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate?
The IUPAC name of tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate (CID 137250376) is tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate?
The canonical SMILES for tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate is Cc1nc2c(c(=O)[nH]1)C[C@H]1C(C)CC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate?
The InChIKey is MAOXICZHSVOMEU-AXRFISIWSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-9-6-7-12-14-11(15(21)19-10(2)18-14)8-13(9)20(12)16(22)23-17(3,4)5/h9,12-13H,6-8H2,1-5H3,(H,18,19,21)/t9?,12-,13-/m0/s1.
What are the key properties of tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate?
tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S)-4,10-dimethyl-6-oxo-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-13-carboxylate is sourced from PubChem (CID 137250376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).