1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate

C31H27NO4 — CID 66648507

IUPAC1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
SMILESCOC(=O)CC(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C31H27NO4/c1-35-29(33)20-28(30(34)36-21-22-12-4-2-5-13-22)32-31(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)31/h2-19,28,32H,20-21H2,1H3
InChIKeyLXIZCLICHBNAFS-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.22
Rot. Bonds8

About 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate

1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate (PubChem CID 66648507) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
PubChem CID66648507
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
SMILESCOC(=O)CC(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C31H27NO4/c1-35-29(33)20-28(30(34)36-21-22-12-4-2-5-13-22)32-31(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)31/h2-19,28,32H,20-21H2,1H3
InChIKeyLXIZCLICHBNAFS-UHFFFAOYSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
CID 141334405
dimethyl 2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 71346461
(3S)-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-prop-2-enoxybutanoic acid
CID 101350894
dimethyl (3R)-3-[(9-phenylfluoren-9-yl)amino]hexanedioate
CID 10982867
benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
CID 59958820
methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]-3-phenylmethoxypropanoyl]amino]propanoate
CID 10627351
dimethyl (Z,4S)-4-[(9-phenylfluoren-9-yl)amino]hex-2-enedioate
CID 11048212
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-ethyl 5-O-methyl (4R)-4-[(9-phenylfluoren-9-yl)amino]-2-propanoylpentanedioate
CID 101072579

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate?
The IUPAC name of 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate (CID 66648507) is 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate is COC(=O)CC(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate?
The InChIKey is LXIZCLICHBNAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-35-29(33)20-28(30(34)36-21-22-12-4-2-5-13-22)32-31(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)31/h2-19,28,32H,20-21H2,1H3.
What are the key properties of 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate?
1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate has a molecular weight of 477.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate is sourced from PubChem (CID 66648507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).