tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate

C25H32FN3O4 — CID 70327646

IUPACtert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1C[C@@H](N)Cc1cc(O)cc(F)c1
InChIInChI=1S/C25H32FN3O4/c1-25(2,3)33-24(32)29-10-9-28(16-17-7-5-4-6-8-17)23(31)22(29)15-20(27)12-18-11-19(26)14-21(30)13-18/h4-8,11,13-14,20,22,30H,9-10,12,15-16,27H2,1-3H3/t20-,22-/m0/s1
InChIKeyMTUYSHOIUGFHHY-UNMCSNQZSA-N
MW457.55 g/mol
LogP3.44
Rot. Bonds6

About tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate (PubChem CID 70327646) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
PubChem CID70327646
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Nametert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1C[C@@H](N)Cc1cc(O)cc(F)c1
InChIInChI=1S/C25H32FN3O4/c1-25(2,3)33-24(32)29-10-9-28(16-17-7-5-4-6-8-17)23(31)22(29)15-20(27)12-18-11-19(26)14-21(30)13-18/h4-8,11,13-14,20,22,30H,9-10,12,15-16,27H2,1-3H3/t20-,22-/m0/s1
InChIKeyMTUYSHOIUGFHHY-UNMCSNQZSA-N
XLogP3.44
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-benzyl-2-[2-(dibenzylamino)-3-(3-fluoro-5-methylphenyl)propyl]-3-oxopiperazine-1-carboxylate
CID 143002708
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-2-(dibenzylamino)-3-(3-fluoro-5-hydroxyphenyl)-1-hydroxypropyl]-3-oxopiperazine-1-carboxylate;molecular hydrogen
CID 162110692
tert-butyl (2S)-4-benzyl-2-[(2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 173297024
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl (2S)-2-[(1S,2S)-2-amino-3-(3-ethylphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 58096284
tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-bromophenyl)-2-(dibenzylamino)propyl]-3-oxopiperazine-1-carboxylate
CID 70327903
tert-butyl (2S)-4-benzyl-2-[(2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 70327655
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 158582333
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
CID 159379878
tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-(3-fluoro-5-propoxyphenyl)-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-(3-fluoro-5-prop-2-enoxyphenyl)-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
CID 123923470
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide;tert-butyl (2S)-2-[(1S,2S)-2-acetamido-3-[3-fluoro-5-(pyridin-2-ylmethoxy)phenyl]-1-hydroxypropyl]-4-benzyl-3-oxopiperazine-1-carboxylate
CID 159080345

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate (CID 70327646) is tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(=O)[C@@H]1C[C@@H](N)Cc1cc(O)cc(F)c1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
The InChIKey is MTUYSHOIUGFHHY-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-25(2,3)33-24(32)29-10-9-28(16-17-7-5-4-6-8-17)23(31)22(29)15-20(27)12-18-11-19(26)14-21(30)13-18/h4-8,11,13-14,20,22,30H,9-10,12,15-16,27H2,1-3H3/t20-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-amino-3-(3-fluoro-5-hydroxyphenyl)propyl]-4-benzyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 70327646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).