ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate

C33H40FNO4 — CID 142758222

IUPACditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate
SMILESCC(C)(C)OC(=O)C(CF)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H40FNO4/c1-31(2,3)38-29(36)24(23-34)22-28(30(37)39-32(4,5)6)35-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28,35H,22-23H2,1-6H3/t24?,28-/m0/s1
InChIKeyQXGGCIRAANZMIK-AZKKKJBWSA-N
MW533.68 g/mol
LogP6.60
Rot. Bonds10

About ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate

ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate (PubChem CID 142758222) has the molecular formula C33H40FNO4 and a molecular weight of 533.68 g/mol. Its IUPAC name is ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate.

Molecular Properties

Compound Nameditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate
PubChem CID142758222
Molecular FormulaC33H40FNO4
Molecular Weight533.68 g/mol
Exact Mass533.29
IUPAC Nameditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate
SMILESCC(C)(C)OC(=O)C(CF)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H40FNO4/c1-31(2,3)38-29(36)24(23-34)22-28(30(37)39-32(4,5)6)35-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28,35H,22-23H2,1-6H3/t24?,28-/m0/s1
InChIKeyQXGGCIRAANZMIK-AZKKKJBWSA-N
XLogP6.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate?
The IUPAC name of ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate (CID 142758222) is ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate.
What is the SMILES notation for ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate?
The canonical SMILES for ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate is CC(C)(C)OC(=O)C(CF)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate?
The InChIKey is QXGGCIRAANZMIK-AZKKKJBWSA-N. The full InChI is InChI=1S/C33H40FNO4/c1-31(2,3)38-29(36)24(23-34)22-28(30(37)39-32(4,5)6)35-33(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24,28,35H,22-23H2,1-6H3/t24?,28-/m0/s1.
What are the key properties of ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate?
ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate has a molecular weight of 533.68 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate is sourced from PubChem (CID 142758222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).