tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate

C26H40ClN3O6 — CID 146630282

About tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate (PubChem CID 146630282) has the molecular formula C26H40ClN3O6 and a molecular weight of 526.07 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate
• PubChem CID: 146630282
• Molecular Formula: C26H40ClN3O6
• Molecular Weight: 526.07 g/mol
• Exact Mass: 525.26
• IUPAC Name: tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate
• SMILES: C=CCOC(O)NC(COC)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H40ClN3O6/c1-7-15-35-23(32)28-21(17-34-6)22(31)29(5)26(16-19-9-11-20(27)12-10-19)13-8-14-30(18-26)24(33)36-25(2,3)4/h7,9-12,21,23,28,32H,1,8,13-18H2,2-6H3/t21?,23?,26-/m1/s1
• InChIKey: BYAPBXAGTUGWJT-GMLYINLCSA-N
• XLogP: 3.19
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.07
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate (CID 146630282) is tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate is C=CCOC(O)NC(COC)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate?

The InChIKey is BYAPBXAGTUGWJT-GMLYINLCSA-N. The full InChI is InChI=1S/C26H40ClN3O6/c1-7-15-35-23(32)28-21(17-34-6)22(31)29(5)26(16-19-9-11-20(27)12-10-19)13-8-14-30(18-26)24(33)36-25(2,3)4/h7,9-12,21,23,28,32H,1,8,13-18H2,2-6H3/t21?,23?,26-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate has a molecular weight of 526.07 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(4-chlorophenyl)methyl]-3-[[2-[[hydroxy(prop-2-enoxy)methyl]amino]-3-methoxypropanoyl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 146630282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).