1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate

C53H64N4O15 — CID 161051928

About 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate

1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 161051928) has the molecular formula C53H64N4O15 and a molecular weight of 997.11 g/mol. Its IUPAC name is 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate
• PubChem CID: 161051928
• Molecular Formula: C53H64N4O15
• Molecular Weight: 997.11 g/mol
• Exact Mass: 996.44
• IUPAC Name: 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.COCCC1(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CCCC1.COCCC1(C(=O)O)CCCC1
• InChI: InChI=1S/C25H22N2O6.C19H26N2O6.C9H16O3/c1-32-24(28)23(14-16-10-12-17(13-11-16)27(30)31)26-25(29)33-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22;1-26-12-11-19(9-3-4-10-19)18(23)20-16(17(22)27-2)13-14-5-7-15(8-6-14)21(24)25;1-12-7-6-9(8(10)11)4-2-3-5-9/h2-13,22-23H,14-15H2,1H3,(H,26,29);5-8,16H,3-4,9-13H2,1-2H3,(H,20,23);2-7H2,1H3,(H,10,11)/t23-;16-;/m00./s1
• InChIKey: UCGBTAXZEVBBJU-UNRKINLZSA-N
• XLogP: 8.28
• TPSA: 262.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.11
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate?

The IUPAC name of 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate (CID 161051928) is 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate.

What is the SMILES notation for 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate?

The canonical SMILES for 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.COCCC1(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)CCCC1.COCCC1(C(=O)O)CCCC1.

What is the InChIKey of 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate?

The InChIKey is UCGBTAXZEVBBJU-UNRKINLZSA-N. The full InChI is InChI=1S/C25H22N2O6.C19H26N2O6.C9H16O3/c1-32-24(28)23(14-16-10-12-17(13-11-16)27(30)31)26-25(29)33-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22;1-26-12-11-19(9-3-4-10-19)18(23)20-16(17(22)27-2)13-14-5-7-15(8-6-14)21(24)25;1-12-7-6-9(8(10)11)4-2-3-5-9/h2-13,22-23H,14-15H2,1H3,(H,26,29);5-8,16H,3-4,9-13H2,1-2H3,(H,20,23);2-7H2,1H3,(H,10,11)/t23-;16-;/m00./s1.

What are the key properties of 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate?

1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 997.11 g/mol, XLogP of 8.28, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)cyclopentane-1-carboxylic acid;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 161051928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).