4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate

C30H33NO4 — CID 44602396

IUPAC4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate
SMILESCOC(=O)C(C)(C)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33NO4/c1-28(2,3)35-26(32)25(29(4,5)27(33)34-6)31-30(20-14-8-7-9-15-20)23-18-12-10-16-21(23)22-17-11-13-19-24(22)30/h7-19,25,31H,1-6H3/t25-/m1/s1
InChIKeyLLZBBEXATPFSPA-RUZDIDTESA-N
MW471.60 g/mol
LogP5.46
Rot. Bonds6

About 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate

4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate (PubChem CID 44602396) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate
PubChem CID44602396
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate
SMILESCOC(=O)C(C)(C)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C30H33NO4/c1-28(2,3)35-26(32)25(29(4,5)27(33)34-6)31-30(20-14-8-7-9-15-20)23-18-12-10-16-21(23)22-17-11-13-19-24(22)30/h7-19,25,31H,1-6H3/t25-/m1/s1
InChIKeyLLZBBEXATPFSPA-RUZDIDTESA-N
XLogP5.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate (CID 44602396) is 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate is COC(=O)C(C)(C)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate?
The InChIKey is LLZBBEXATPFSPA-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33NO4/c1-28(2,3)35-26(32)25(29(4,5)27(33)34-6)31-30(20-14-8-7-9-15-20)23-18-12-10-16-21(23)22-17-11-13-19-24(22)30/h7-19,25,31H,1-6H3/t25-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate?
4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate has a molecular weight of 471.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (3S)-2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioate is sourced from PubChem (CID 44602396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).