tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate

C21H31N3O4 — CID 7096470

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate (PubChem CID 7096470) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate
• PubChem CID: 7096470
• Molecular Formula: C21H31N3O4
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.23
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C21H31N3O4/c1-13(2)18(22-20(27)28-21(3,4)5)19(26)23-10-14-9-15(12-23)16-7-6-8-17(25)24(16)11-14/h6-8,13-15,18H,9-12H2,1-5H3,(H,22,27)/t14-,15+,18+/m1/s1
• InChIKey: QNHVKSYVCUQPFX-VKJFTORMSA-N
• XLogP: 2.34
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate (CID 7096470) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate?

The InChIKey is QNHVKSYVCUQPFX-VKJFTORMSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-13(2)18(22-20(27)28-21(3,4)5)19(26)23-10-14-9-15(12-23)16-7-6-8-17(25)24(16)11-14/h6-8,13-15,18H,9-12H2,1-5H3,(H,22,27)/t14-,15+,18+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]carbamate is sourced from PubChem (CID 7096470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).