3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid

C28H41N3O6 — CID 142033721

About 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid

3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid (PubChem CID 142033721) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid
• PubChem CID: 142033721
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid
• SMILES: C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CCC(CC(C(=O)O)C(C)C)C2)CC1
• InChI: InChI=1S/C28H41N3O6/c1-4-13-30(28(34)37-19-21-7-9-25(10-8-21)31(35)36)24-11-14-29(15-12-24)18-23-6-5-22(16-23)17-26(20(2)3)27(32)33/h4,7-10,20,22-24,26H,1,5-6,11-19H2,2-3H3,(H,32,33)/t22?,23-,26?/m1/s1
• InChIKey: QQMHDRRKKPQEFG-VVCJCJSVSA-N
• XLogP: 5.35
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid?

The IUPAC name of 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid (CID 142033721) is 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid.

What is the SMILES notation for 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid?

The canonical SMILES for 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CCC(CC(C(=O)O)C(C)C)C2)CC1.

What is the InChIKey of 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid?

The InChIKey is QQMHDRRKKPQEFG-VVCJCJSVSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-4-13-30(28(34)37-19-21-7-9-25(10-8-21)31(35)36)24-11-14-29(15-12-24)18-23-6-5-22(16-23)17-26(20(2)3)27(32)33/h4,7-10,20,22-24,26H,1,5-6,11-19H2,2-3H3,(H,32,33)/t22?,23-,26?/m1/s1.

What are the key properties of 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid?

3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid has a molecular weight of 515.65 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid is sourced from PubChem (CID 142033721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).