methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate

C17H21N3O3 — CID 95094681

IUPACmethyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N1CCc2cn(C)c3cccc(c23)C1
InChIInChI=1S/C17H21N3O3/c1-11(16(21)23-3)18-17(22)20-8-7-13-9-19(2)14-6-4-5-12(10-20)15(13)14/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyPZZNDUSLVZIIOZ-NSHDSACASA-N
MW315.37 g/mol
LogP1.81
Rot. Bonds2

About methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate

methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate (PubChem CID 95094681) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
PubChem CID95094681
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N1CCc2cn(C)c3cccc(c23)C1
InChIInChI=1S/C17H21N3O3/c1-11(16(21)23-3)18-17(22)20-8-7-13-9-19(2)14-6-4-5-12(10-20)15(13)14/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22)/t11-/m0/s1
InChIKeyPZZNDUSLVZIIOZ-NSHDSACASA-N
XLogP1.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate (CID 95094681) is methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)N1CCc2cn(C)c3cccc(c23)C1.
What is the InChIKey of methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate?
The InChIKey is PZZNDUSLVZIIOZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(16(21)23-3)18-17(22)20-8-7-13-9-19(2)14-6-4-5-12(10-20)15(13)14/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,22)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate?
methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate has a molecular weight of 315.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate is sourced from PubChem (CID 95094681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).