tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate

C17H25N3O3 — CID 71578907

IUPACtert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1CNC(=O)CN1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-13(9-12-7-5-4-6-8-12)14-10-19-15(21)11-18-14/h4-8,13-14,18H,9-11H2,1-3H3,(H,19,21)(H,20,22)/t13-,14?/m0/s1
InChIKeyVWNJFZDYZWHMNP-LSLKUGRBSA-N
MW319.40 g/mol
LogP1.21
Rot. Bonds4

About tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate (PubChem CID 71578907) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate
PubChem CID71578907
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1CNC(=O)CN1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-13(9-12-7-5-4-6-8-12)14-10-19-15(21)11-18-14/h4-8,13-14,18H,9-11H2,1-3H3,(H,19,21)(H,20,22)/t13-,14?/m0/s1
InChIKeyVWNJFZDYZWHMNP-LSLKUGRBSA-N
XLogP1.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-[(2S)-4-oxoazetidin-2-yl]-2-phenylethyl]carbamate
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tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
benzyl 2-[(2R)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-5-oxopiperazin-1-yl]acetate
CID 71578181
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
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tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
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tert-butyl N-[(1R)-1-(4-oxo-3,7-dihydro-2H-oxepin-2-yl)-2-phenylethyl]carbamate
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tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
methyl (2R,3S)-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]oxirane-2-carboxylate
CID 11404452
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
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tert-butyl N-[1-[(4E)-4-benzylidene-5-oxooxolan-2-yl]-2-phenylethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate (CID 71578907) is tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C1CNC(=O)CN1.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate?
The InChIKey is VWNJFZDYZWHMNP-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-13(9-12-7-5-4-6-8-12)14-10-19-15(21)11-18-14/h4-8,13-14,18H,9-11H2,1-3H3,(H,19,21)(H,20,22)/t13-,14?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate has a molecular weight of 319.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-oxopiperazin-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 71578907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).