tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate

C18H27N3O3 — CID 14308226

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)20-15(13-14-7-5-4-6-8-14)16(22)21-11-9-19-10-12-21/h4-8,15,19H,9-13H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyADDARRFCNSJPMS-HNNXBMFYSA-N
MW333.43 g/mol
LogP1.55
Rot. Bonds4

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate (PubChem CID 14308226) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
PubChem CID14308226
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)20-15(13-14-7-5-4-6-8-14)16(22)21-11-9-19-10-12-21/h4-8,15,19H,9-13H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyADDARRFCNSJPMS-HNNXBMFYSA-N
XLogP1.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate (CID 14308226) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate?
The InChIKey is ADDARRFCNSJPMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)20-15(13-14-7-5-4-6-8-14)16(22)21-11-9-19-10-12-21/h4-8,15,19H,9-13H2,1-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate has a molecular weight of 333.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 14308226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).