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

C33H37NO3 — CID 10743840

IUPACtert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/C(=O)C(C)(C)C)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H37NO3/c1-31(2,3)29(35)22-14-21-28(30(36)37-32(4,5)6)34-33(23-15-8-7-9-16-23)26-19-12-10-17-24(26)25-18-11-13-20-27(25)33/h7-20,22,28,34H,21H2,1-6H3/b22-14+/t28-/m0/s1
InChIKeyCIWHRLPFMATAPC-IKIXNTAXSA-N
MW495.66 g/mol
LogP6.82
Rot. Bonds7

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

tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate (PubChem CID 10743840) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
PubChem CID10743840
Molecular FormulaC33H37NO3
Molecular Weight495.66 g/mol
Exact Mass495.28
IUPAC Nametert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/C(=O)C(C)(C)C)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H37NO3/c1-31(2,3)29(35)22-14-21-28(30(36)37-32(4,5)6)34-33(23-15-8-7-9-16-23)26-19-12-10-17-24(26)25-18-11-13-20-27(25)33/h7-20,22,28,34H,21H2,1-6H3/b22-14+/t28-/m0/s1
InChIKeyCIWHRLPFMATAPC-IKIXNTAXSA-N
XLogP6.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.82
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)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate with MolForge

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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
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
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)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate
CID 10789861
methyl (2R)-4-hydroxy-3,3-dimethyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
CID 10834903
1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 11102532
(3S)-3-[(9-phenylfluoren-9-yl)amino]butan-2-one
CID 15307551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate?
The IUPAC name of tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate (CID 10743840) is tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate is CC(C)(C)OC(=O)[C@H](C/C=C/C(=O)C(C)(C)C)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate?
The InChIKey is CIWHRLPFMATAPC-IKIXNTAXSA-N. The full InChI is InChI=1S/C33H37NO3/c1-31(2,3)29(35)22-14-21-28(30(36)37-32(4,5)6)34-33(23-15-8-7-9-16-23)26-19-12-10-17-24(26)25-18-11-13-20-27(25)33/h7-20,22,28,34H,21H2,1-6H3/b22-14+/t28-/m0/s1.
What are the key properties of tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate?
tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate has a molecular weight of 495.66 g/mol, XLogP of 6.82, 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)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate is sourced from PubChem (CID 10743840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).