methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C16H24N4O5 — CID 90385572

About methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90385572) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90385572
• Molecular Formula: C16H24N4O5
• Molecular Weight: 352.39 g/mol
• Exact Mass: 352.17
• IUPAC Name: methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C16H24N4O5/c1-10(2)12(19-15(22)23-3)14(21)20-9-16(24-6-7-25-16)8-11(20)13-17-4-5-18-13/h4-5,10-12H,6-9H2,1-3H3,(H,17,18)(H,19,22)/t11-,12-/m0/s1
• InChIKey: LURVLOMDVUOQFV-RYUDHWBXSA-N
• XLogP: 0.81
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.39
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90385572) is methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1c1ncc[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LURVLOMDVUOQFV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-10(2)12(19-15(22)23-3)14(21)20-9-16(24-6-7-25-16)8-11(20)13-17-4-5-18-13/h4-5,10-12H,6-9H2,1-3H3,(H,17,18)(H,19,22)/t11-,12-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 352.39 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(8S)-8-(1H-imidazol-2-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90385572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).