tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate

C17H24N2O4 — CID 15222507

IUPACtert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-13(11-20)18-15(21)14(19)9-12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyNLXGSDCGJVCALO-KBPBESRZSA-N
MW320.39 g/mol
LogP1.33
Rot. Bonds3

About tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate

tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate (PubChem CID 15222507) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
PubChem CID15222507
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-13(11-20)18-15(21)14(19)9-12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyNLXGSDCGJVCALO-KBPBESRZSA-N
XLogP1.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate
CID 71270302
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate (CID 15222507) is tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)NC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is NLXGSDCGJVCALO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-13(11-20)18-15(21)14(19)9-12-7-5-4-6-8-12/h4-8,13-14,20H,9-11H2,1-3H3,(H,18,21)/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate?
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 15222507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).