1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride

C26H44ClN3O7 — CID 70110252

About 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride

1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride (PubChem CID 70110252) has the molecular formula C26H44ClN3O7 and a molecular weight of 546.11 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride
• PubChem CID: 70110252
• Molecular Formula: C26H44ClN3O7
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.29
• IUPAC Name: 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride
• SMILES: CC(OC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)OC(=O)OC1CCCCC1.Cl
• InChI: InChI=1S/C26H43N3O7.ClH/c1-19(35-26(33)36-22-7-3-2-4-8-22)34-24(31)13-16-28-25(32)21-6-5-17-29(18-21)23(30)10-9-20-11-14-27-15-12-20;/h19-22,27H,2-18H2,1H3,(H,28,32);1H/t19?,21-;/m1./s1
• InChIKey: FDVUPYAWLCJCRP-NDRRPSNQSA-N
• XLogP: 3.31
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride?

The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride (CID 70110252) is 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride.

What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride?

The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride is CC(OC(=O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)OC(=O)OC1CCCCC1.Cl.

What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride?

The InChIKey is FDVUPYAWLCJCRP-NDRRPSNQSA-N. The full InChI is InChI=1S/C26H43N3O7.ClH/c1-19(35-26(33)36-22-7-3-2-4-8-22)34-24(31)13-16-28-25(32)21-6-5-17-29(18-21)23(30)10-9-20-11-14-27-15-12-20;/h19-22,27H,2-18H2,1H3,(H,28,32);1H/t19?,21-;/m1./s1.

What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride?

1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride has a molecular weight of 546.11 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyloxycarbonyloxyethyl 3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 70110252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).