tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate

C36H40N2O7 — CID 601342

IUPACtert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN(C(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C36H40N2O7/c1-36(2,3)45-34(41)25-14-11-19-38(21-25)33(40)31(20-32(39)43-22-24-12-5-4-6-13-24)37-35(42)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,12-13,15-18,25,30-31H,11,14,19-23H2,1-3H3,(H,37,42)
InChIKeyKKJJYLJAEKDCFI-UHFFFAOYSA-N
MW612.72 g/mol
LogP5.61
Rot. Bonds9

About tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate

tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate (PubChem CID 601342) has the molecular formula C36H40N2O7 and a molecular weight of 612.72 g/mol. Its IUPAC name is tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate
PubChem CID601342
Molecular FormulaC36H40N2O7
Molecular Weight612.72 g/mol
Exact Mass612.28
IUPAC Nametert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCN(C(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C36H40N2O7/c1-36(2,3)45-34(41)25-14-11-19-38(21-25)33(40)31(20-32(39)43-22-24-12-5-4-6-13-24)37-35(42)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,12-13,15-18,25,30-31H,11,14,19-23H2,1-3H3,(H,37,42)
InChIKeyKKJJYLJAEKDCFI-UHFFFAOYSA-N
XLogP5.61
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate (CID 601342) is tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate is CC(C)(C)OC(=O)C1CCCN(C(=O)C(CC(=O)OCc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate?
The InChIKey is KKJJYLJAEKDCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O7/c1-36(2,3)45-34(41)25-14-11-19-38(21-25)33(40)31(20-32(39)43-22-24-12-5-4-6-13-24)37-35(42)44-23-30-28-17-9-7-15-26(28)27-16-8-10-18-29(27)30/h4-10,12-13,15-18,25,30-31H,11,14,19-23H2,1-3H3,(H,37,42).
What are the key properties of tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate?
tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate has a molecular weight of 612.72 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 601342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).