ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate

C25H32N4O7 — CID 20672092

About ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate

ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate (PubChem CID 20672092) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate
• PubChem CID: 20672092
• Molecular Formula: C25H32N4O7
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate
• SMILES: CCOC(=O)Cn1cc2c(c1)CN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C25H32N4O7/c1-5-35-22(30)16-27-13-18-10-11-28(15-19(18)14-27)23(31)21(26-24(32)36-25(2,3)4)12-17-6-8-20(9-7-17)29(33)34/h6-9,13-14,21H,5,10-12,15-16H2,1-4H3,(H,26,32)/t21-/m0/s1
• InChIKey: JOEXIYULHOIJLE-NRFANRHFSA-N
• XLogP: 2.98
• TPSA: 133.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate?

The IUPAC name of ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate (CID 20672092) is ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate?

The canonical SMILES for ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate is CCOC(=O)Cn1cc2c(c1)CN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)CC2.

What is the InChIKey of ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate?

The InChIKey is JOEXIYULHOIJLE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-5-35-22(30)16-27-13-18-10-11-28(15-19(18)14-27)23(31)21(26-24(32)36-25(2,3)4)12-17-6-8-20(9-7-17)29(33)34/h6-9,13-14,21H,5,10-12,15-16H2,1-4H3,(H,26,32)/t21-/m0/s1.

What are the key properties of ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate?

ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate has a molecular weight of 500.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]-6,7-dihydro-4H-pyrrolo[3,4-c]pyridin-2-yl]acetate is sourced from PubChem (CID 20672092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).