1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate

C27H42N2O6 — CID 44534575

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate
SMILESCCCCCCN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC
InChIInChI=1S/C27H42N2O6/c1-6-8-9-13-17-29(26(32)34-20-21-14-11-10-12-15-21)23-16-18-28(25(31)35-27(3,4)5)19-22(23)24(30)33-7-2/h10-12,14-15,22-23H,6-9,13,16-20H2,1-5H3/t22-,23-/m1/s1
InChIKeyGRMYUNGLGXYWEX-DHIUTWEWSA-N
MW490.64 g/mol
LogP5.39
Rot. Bonds10

About 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate (PubChem CID 44534575) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate
PubChem CID44534575
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate
SMILESCCCCCCN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC
InChIInChI=1S/C27H42N2O6/c1-6-8-9-13-17-29(26(32)34-20-21-14-11-10-12-15-21)23-16-18-28(25(31)35-27(3,4)5)19-22(23)24(30)33-7-2/h10-12,14-15,22-23H,6-9,13,16-20H2,1-5H3/t22-,23-/m1/s1
InChIKeyGRMYUNGLGXYWEX-DHIUTWEWSA-N
XLogP5.39
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate (CID 44534575) is 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate is CCCCCCN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate?
The InChIKey is GRMYUNGLGXYWEX-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-6-8-9-13-17-29(26(32)34-20-21-14-11-10-12-15-21)23-16-18-28(25(31)35-27(3,4)5)19-22(23)24(30)33-7-2/h10-12,14-15,22-23H,6-9,13,16-20H2,1-5H3/t22-,23-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate has a molecular weight of 490.64 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 44534575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).