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Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate

C32H37NO5 — CID 162785745

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate
SMILESCC(C)Oc1ccc(CCCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C32H37NO5/c1-21(2)37-23-18-17-22(11-10-16-30(34)38-32(3,4)5)29(19-23)33-31(35)36-20-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h6-9,12-15,17-19,21,28H,10-11,16,20H2,1-5H3,(H,33,35)
InChIKeyKDMFKYLUQLUDAC-UHFFFAOYSA-N
MW515.65 g/mol
LogP7.50
Rot. Bonds9

About Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate

Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate (PubChem CID 162785745) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate.

Molecular Properties

Compound NameTert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate
PubChem CID162785745
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Nametert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate
SMILESCC(C)Oc1ccc(CCCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C32H37NO5/c1-21(2)37-23-18-17-22(11-10-16-30(34)38-32(3,4)5)29(19-23)33-31(35)36-20-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h6-9,12-15,17-19,21,28H,10-11,16,20H2,1-5H3,(H,33,35)
InChIKeyKDMFKYLUQLUDAC-UHFFFAOYSA-N
XLogP7.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate?
The IUPAC name of Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate (CID 162785745) is tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate.
What is the SMILES notation for Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate?
The canonical SMILES for Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate is CC(C)Oc1ccc(CCCC(=O)OC(C)(C)C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate?
The InChIKey is KDMFKYLUQLUDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-21(2)37-23-18-17-22(11-10-16-30(34)38-32(3,4)5)29(19-23)33-31(35)36-20-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h6-9,12-15,17-19,21,28H,10-11,16,20H2,1-5H3,(H,33,35).
What are the key properties of Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate?
Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate has a molecular weight of 515.65 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-yloxyphenyl]butanoate is sourced from PubChem (CID 162785745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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