tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate

C28H32FNO2 — CID 155930481

IUPACtert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate
SMILESCC(C)(C)OC(=O)[C@H](CF)CN(Cc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32FNO2/c1-28(2,3)32-27(31)25(19-29)21-30(20-22-13-7-4-8-14-22)26(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-26H,19-21H2,1-3H3/t25-/m1/s1
InChIKeyMJWWJPAKADKMCW-RUZDIDTESA-N
MW433.57 g/mol
LogP6.21
Rot. Bonds9

About tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate

tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate (PubChem CID 155930481) has the molecular formula C28H32FNO2 and a molecular weight of 433.57 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate
PubChem CID155930481
Molecular FormulaC28H32FNO2
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Nametert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate
SMILESCC(C)(C)OC(=O)[C@H](CF)CN(Cc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32FNO2/c1-28(2,3)32-27(31)25(19-29)21-30(20-22-13-7-4-8-14-22)26(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-26H,19-21H2,1-3H3/t25-/m1/s1
InChIKeyMJWWJPAKADKMCW-RUZDIDTESA-N
XLogP6.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate 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

Methyl 1-(diphenylmethyl)azetidine-3-carboxylate
CID 2759842
Ethyl 3-(dibenzylamino)-2,2-difluoropropanoate
CID 11256065
Propanoic acid, 3-[(diphenylmethyl)amino]-2,2-difluoro-, ethyl ester
CID 11220884
Methyl (2R)-3-(dibenzylamino)-2-fluoropropanoate
CID 11688055
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-fluoro-3-phenylpropanoate
CID 11293421
tert-butyl (2S)-2-(4-fluorophenyl)-4,5-diphenyl-2,3-dihydropyrrole-1-carboxylate
CID 101458530
tert-butyl (2R,3R,5S)-5-(4-fluorophenyl)-2,3-diphenylpyrrolidine-1-carboxylate
CID 135055594
tert-butyl (2R,3S)-2-[benzyl-[(1R)-1-phenylethyl]amino]-3-fluoro-3-phenylpropanoate
CID 168304879
Tert-butyl 1-benzhydryl-1-benzylazetidin-1-ium-3-carboxylate;trifluoromethanesulfonate
CID 176439004
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]octanoate
CID 10716471
cis-tert-butyl (1R,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10407376
Methyl3-(dibenzylamino)propanoate
CID 10869793

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate?
The IUPAC name of tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate (CID 155930481) is tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate?
The canonical SMILES for tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate is CC(C)(C)OC(=O)[C@H](CF)CN(Cc1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate?
The InChIKey is MJWWJPAKADKMCW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32FNO2/c1-28(2,3)32-27(31)25(19-29)21-30(20-22-13-7-4-8-14-22)26(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-26H,19-21H2,1-3H3/t25-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate?
tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate has a molecular weight of 433.57 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[benzhydryl(benzyl)amino]methyl]-3-fluoropropanoate is sourced from PubChem (CID 155930481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).