tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate

C32H35NO3 — CID 10624608

IUPACtert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
SMILESCC(C)C(=O)/C=C/C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C32H35NO3/c1-22(2)29(34)21-13-20-28(30(35)36-31(3,4)5)33-32(23-14-7-6-8-15-23)26-18-11-9-16-24(26)25-17-10-12-19-27(25)32/h6-19,21-22,28,33H,20H2,1-5H3/b21-13+/t28-/m0/s1
InChIKeyZLYKVQULUHASJO-PPOGSYTESA-N
MW481.64 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate

tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate (PubChem CID 10624608) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
PubChem CID10624608
Molecular FormulaC32H35NO3
Molecular Weight481.64 g/mol
Exact Mass481.26
IUPAC Nametert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
SMILESCC(C)C(=O)/C=C/C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C32H35NO3/c1-22(2)29(34)21-13-20-28(30(35)36-31(3,4)5)33-32(23-14-7-6-8-15-23)26-18-11-9-16-24(26)25-17-10-12-19-27(25)32/h6-19,21-22,28,33H,20H2,1-5H3/b21-13+/t28-/m0/s1
InChIKeyZLYKVQULUHASJO-PPOGSYTESA-N
XLogP6.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate?
The IUPAC name of tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate (CID 10624608) is tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate is CC(C)C(=O)/C=C/C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate?
The InChIKey is ZLYKVQULUHASJO-PPOGSYTESA-N. The full InChI is InChI=1S/C32H35NO3/c1-22(2)29(34)21-13-20-28(30(35)36-31(3,4)5)33-32(23-14-7-6-8-15-23)26-18-11-9-16-24(26)25-17-10-12-19-27(25)32/h6-19,21-22,28,33H,20H2,1-5H3/b21-13+/t28-/m0/s1.
What are the key properties of tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate?
tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate has a molecular weight of 481.64 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate is sourced from PubChem (CID 10624608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).