tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate

C30H33NO4 — CID 18617218

IUPACtert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H33NO4/c1-30(2,3)35-28(32)22-17-15-21(16-18-22)10-8-9-19-31-29(33)34-20-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h4-7,11-18,27H,8-10,19-20H2,1-3H3,(H,31,33)
InChIKeyVIFICGWPKMQREE-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.50
Rot. Bonds8

About tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate

tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate (PubChem CID 18617218) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate
PubChem CID18617218
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Nametert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H33NO4/c1-30(2,3)35-28(32)22-17-15-21(16-18-22)10-8-9-19-31-29(33)34-20-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h4-7,11-18,27H,8-10,19-20H2,1-3H3,(H,31,33)
InChIKeyVIFICGWPKMQREE-UHFFFAOYSA-N
XLogP6.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate?
The IUPAC name of tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate (CID 18617218) is tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate?
The canonical SMILES for tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate?
The InChIKey is VIFICGWPKMQREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-30(2,3)35-28(32)22-17-15-21(16-18-22)10-8-9-19-31-29(33)34-20-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h4-7,11-18,27H,8-10,19-20H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate?
tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate has a molecular weight of 471.60 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butyl]benzoate is sourced from PubChem (CID 18617218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).