methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C23H33N3O7 — CID 140855268

About methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 140855268) has the molecular formula C23H33N3O7 and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
• PubChem CID: 140855268
• Molecular Formula: C23H33N3O7
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.23
• IUPAC Name: methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
• SMILES: COCC(NC(=O)OC(C)(C)C)C1C[C@@H]2CN(C(=O)N2OCc2ccccc2)C1C(=O)OC
• InChI: InChI=1S/C23H33N3O7/c1-23(2,3)33-21(28)24-18(14-30-4)17-11-16-12-25(19(17)20(27)31-5)22(29)26(16)32-13-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3,(H,24,28)/t16-,17?,18?,19?/m1/s1
• InChIKey: ANOPJJWTJLGXQF-WYEIJNPQSA-N
• XLogP: 2.33
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?

The IUPAC name of methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 140855268) is methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

What is the SMILES notation for methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?

The canonical SMILES for methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is COCC(NC(=O)OC(C)(C)C)C1C[C@@H]2CN(C(=O)N2OCc2ccccc2)C1C(=O)OC.

What is the InChIKey of methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?

The InChIKey is ANOPJJWTJLGXQF-WYEIJNPQSA-N. The full InChI is InChI=1S/C23H33N3O7/c1-23(2,3)33-21(28)24-18(14-30-4)17-11-16-12-25(19(17)20(27)31-5)22(29)26(16)32-13-15-9-7-6-8-10-15/h6-10,16-19H,11-14H2,1-5H3,(H,24,28)/t16-,17?,18?,19?/m1/s1.

What are the key properties of methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?

methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 140855268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).