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

C30H31NO3 — CID 10789861

IUPACtert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate
SMILESCC(=O)/C=C/C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C30H31NO3/c1-21(32)13-12-20-27(28(33)34-29(2,3)4)31-30(22-14-6-5-7-15-22)25-18-10-8-16-23(25)24-17-9-11-19-26(24)30/h5-19,27,31H,20H2,1-4H3/b13-12+/t27-/m0/s1
InChIKeyINIGXKRKTVXTJP-QSRYBZNWSA-N
MW453.58 g/mol
LogP5.79
Rot. Bonds7

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

tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate (PubChem CID 10789861) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate
PubChem CID10789861
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Nametert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate
SMILESCC(=O)/C=C/C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C30H31NO3/c1-21(32)13-12-20-27(28(33)34-29(2,3)4)31-30(22-14-6-5-7-15-22)25-18-10-8-16-23(25)24-17-9-11-19-26(24)30/h5-19,27,31H,20H2,1-4H3/b13-12+/t27-/m0/s1
InChIKeyINIGXKRKTVXTJP-QSRYBZNWSA-N
XLogP5.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.79
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)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-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

Related Compounds

(2S)-2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 9883937
N-(9-Phenylfluorenyl)-L-g-O-methylaspartate tert-butyl ester
CID 10863156
N-(9-Phenylfluorenyl)-L-g-O-methyl-b,b-dimethylaspartate tert-butyl este
CID 44602396
N-(9-Phenylfluorenyl)-L-g-hydroxy-tert-leucine tert-butyl ester
CID 44602403
(3S)-4-methoxy-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butanoic acid
CID 54213132
tert-butyl (E,2S)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
CID 10624608
tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10625676
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate
CID 10696136
tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 10720691
tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
CID 10743840
methyl (2R)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
CID 10834903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate?
The IUPAC name of tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate (CID 10789861) is tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate is CC(=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)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate?
The InChIKey is INIGXKRKTVXTJP-QSRYBZNWSA-N. The full InChI is InChI=1S/C30H31NO3/c1-21(32)13-12-20-27(28(33)34-29(2,3)4)31-30(22-14-6-5-7-15-22)25-18-10-8-16-23(25)24-17-9-11-19-26(24)30/h5-19,27,31H,20H2,1-4H3/b13-12+/t27-/m0/s1.
What are the key properties of tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate?
tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate has a molecular weight of 453.58 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate is sourced from PubChem (CID 10789861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).