tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate

C17H24N2O4 — CID 71742036

IUPACtert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(Cc2ccccc2)[C@@H](CO)C1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-10-14(12-20)19(15(21)11-18)9-13-7-5-4-6-8-13/h4-8,14,20H,9-12H2,1-3H3/t14-/m1/s1
InChIKeyYOFQVFLXONCCSB-CQSZACIVSA-N
MW320.39 g/mol
LogP1.63
Rot. Bonds3

About tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate

tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate (PubChem CID 71742036) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
PubChem CID71742036
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(Cc2ccccc2)[C@@H](CO)C1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-10-14(12-20)19(15(21)11-18)9-13-7-5-4-6-8-13/h4-8,14,20H,9-12H2,1-3H3/t14-/m1/s1
InChIKeyYOFQVFLXONCCSB-CQSZACIVSA-N
XLogP1.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680
tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 165147215
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
CID 91293938
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate (CID 71742036) is tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(Cc2ccccc2)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate?
The InChIKey is YOFQVFLXONCCSB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)18-10-14(12-20)19(15(21)11-18)9-13-7-5-4-6-8-13/h4-8,14,20H,9-12H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate?
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 71742036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).