[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid

C27H32N4O9 — CID 174237843

About [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid (PubChem CID 174237843) has the molecular formula C27H32N4O9 and a molecular weight of 556.57 g/mol. Its IUPAC name is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid.

Molecular Properties

• Compound Name: [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid
• PubChem CID: 174237843
• Molecular Formula: C27H32N4O9
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.22
• IUPAC Name: [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid
• SMILES: N#CC1CCCN1C(=O)CN(C(=O)O)C12CC3C[C@H](CC(OCCOC(=O)Oc4ccc([N+](=O)[O-])cc4)(C3)C1)C2
• InChI: InChI=1S/C27H32N4O9/c28-15-21-2-1-7-29(21)23(32)16-30(24(33)34)26-11-18-10-19(12-26)14-27(13-18,17-26)39-9-8-38-25(35)40-22-5-3-20(4-6-22)31(36)37/h3-6,18-19,21H,1-2,7-14,16-17H2,(H,33,34)/t18-,19?,21?,26?,27?/m0/s1
• InChIKey: MNTZFFCLISYOHE-ZHPDEFFISA-N
• XLogP: 3.71
• TPSA: 172.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid?

The IUPAC name of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid (CID 174237843) is [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid.

What is the SMILES notation for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid?

The canonical SMILES for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid is N#CC1CCCN1C(=O)CN(C(=O)O)C12CC3C[C@H](CC(OCCOC(=O)Oc4ccc([N+](=O)[O-])cc4)(C3)C1)C2.

What is the InChIKey of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid?

The InChIKey is MNTZFFCLISYOHE-ZHPDEFFISA-N. The full InChI is InChI=1S/C27H32N4O9/c28-15-21-2-1-7-29(21)23(32)16-30(24(33)34)26-11-18-10-19(12-26)14-27(13-18,17-26)39-9-8-38-25(35)40-22-5-3-20(4-6-22)31(36)37/h3-6,18-19,21H,1-2,7-14,16-17H2,(H,33,34)/t18-,19?,21?,26?,27?/m0/s1.

What are the key properties of [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid?

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid has a molecular weight of 556.57 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-[(7S)-3-[2-(4-nitrophenoxy)carbonyloxyethoxy]-1-adamantyl]carbamic acid is sourced from PubChem (CID 174237843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).