methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C27H34N4O8 — CID 160792900

About methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 160792900) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
• PubChem CID: 160792900
• Molecular Formula: C27H34N4O8
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.24
• IUPAC Name: methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
• SMILES: COC(=O)c1cc2c([N+](=O)[O-])c(C)c(N3CC[C@@H](C4(NC(=O)OC(C)(C)C)CC4)C3)c3c2n(c1=O)[C@@H](C)CO3
• InChI: InChI=1S/C27H34N4O8/c1-14-13-38-22-20(29-10-7-16(12-29)27(8-9-27)28-25(34)39-26(3,4)5)15(2)19(31(35)36)17-11-18(24(33)37-6)23(32)30(14)21(17)22/h11,14,16H,7-10,12-13H2,1-6H3,(H,28,34)/t14-,16+/m0/s1
• InChIKey: YGDMCQCBVLISQB-GOEBONIOSA-N
• XLogP: 3.84
• TPSA: 142.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The IUPAC name of methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 160792900) is methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

What is the SMILES notation for methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The canonical SMILES for methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is COC(=O)c1cc2c([N+](=O)[O-])c(C)c(N3CC[C@@H](C4(NC(=O)OC(C)(C)C)CC4)C3)c3c2n(c1=O)[C@@H](C)CO3.

What is the InChIKey of methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The InChIKey is YGDMCQCBVLISQB-GOEBONIOSA-N. The full InChI is InChI=1S/C27H34N4O8/c1-14-13-38-22-20(29-10-7-16(12-29)27(8-9-27)28-25(34)39-26(3,4)5)15(2)19(31(35)36)17-11-18(24(33)37-6)23(32)30(14)21(17)22/h11,14,16H,7-10,12-13H2,1-6H3,(H,28,34)/t14-,16+/m0/s1.

What are the key properties of methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2,7-dimethyl-6-[(3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]pyrrolidin-1-yl]-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 160792900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).