tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H30FN3O3 — CID 31806428

IUPACtert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H30FN3O3/c1-24(2,3)31-23(30)26-20(17-18-9-5-4-6-10-18)22(29)28-15-13-27(14-16-28)21-12-8-7-11-19(21)25/h4-12,20H,13-17H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyGQFLQVTZGPSDGL-FQEVSTJZSA-N
MW427.52 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 31806428) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID31806428
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Nametert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H30FN3O3/c1-24(2,3)31-23(30)26-20(17-18-9-5-4-6-10-18)22(29)28-15-13-27(14-16-28)21-12-8-7-11-19(21)25/h4-12,20H,13-17H2,1-3H3,(H,26,30)/t20-/m0/s1
InChIKeyGQFLQVTZGPSDGL-FQEVSTJZSA-N
XLogP3.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74307056
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56571966
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 45370048
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
4-fluoro-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143593
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389
tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate
CID 14082895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 31806428) is tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is GQFLQVTZGPSDGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-24(2,3)31-23(30)26-20(17-18-9-5-4-6-10-18)22(29)28-15-13-27(14-16-28)21-12-8-7-11-19(21)25/h4-12,20H,13-17H2,1-3H3,(H,26,30)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 427.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 31806428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).