tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate

C29H45N3O6 — CID 18738194

About tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate (PubChem CID 18738194) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate
• PubChem CID: 18738194
• Molecular Formula: C29H45N3O6
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.33
• IUPAC Name: tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate
• SMILES: C#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OCCCCC
• InChI: InChI=1S/C29H45N3O6/c1-6-8-9-19-37-27(35)23(7-2)20-30-26(34)24-11-10-16-32(21-24)25(33)13-12-22-14-17-31(18-15-22)28(36)38-29(3,4)5/h2,12-13,22-24H,6,8-11,14-21H2,1,3-5H3,(H,30,34)/b13-12+/t23-,24+/m0/s1
• InChIKey: ULEGCUWKHGEKCH-QKAOGNPNSA-N
• XLogP: 3.53
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate (CID 18738194) is tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate is C#C[C@@H](CNC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)OCCCCC.

What is the InChIKey of tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate?

The InChIKey is ULEGCUWKHGEKCH-QKAOGNPNSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-6-8-9-19-37-27(35)23(7-2)20-30-26(34)24-11-10-16-32(21-24)25(33)13-12-22-14-17-31(18-15-22)28(36)38-29(3,4)5/h2,12-13,22-24H,6,8-11,14-21H2,1,3-5H3,(H,30,34)/b13-12+/t23-,24+/m0/s1.

What are the key properties of tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate?

tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 531.69 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(E)-3-oxo-3-[(3R)-3-[[(2S)-2-pentoxycarbonylbut-3-ynyl]carbamoyl]piperidin-1-yl]prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 18738194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).