tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate

C20H37N3O4 — CID 68536599

IUPACtert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESCOC[C@H](CCN1CCCCC1)N1CCN(C(=O)OC(C)(C)C)C(C)C1=O
InChIInChI=1S/C20H37N3O4/c1-16-18(24)23(14-13-22(16)19(25)27-20(2,3)4)17(15-26-5)9-12-21-10-7-6-8-11-21/h16-17H,6-15H2,1-5H3/t16?,17-/m0/s1
InChIKeyVVVLZVLUOSXEMG-DJNXLDHESA-N
MW383.53 g/mol
LogP2.35
Rot. Bonds6

About tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 68536599) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
PubChem CID68536599
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Nametert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESCOC[C@H](CCN1CCCCC1)N1CCN(C(=O)OC(C)(C)C)C(C)C1=O
InChIInChI=1S/C20H37N3O4/c1-16-18(24)23(14-13-22(16)19(25)27-20(2,3)4)17(15-26-5)9-12-21-10-7-6-8-11-21/h16-17H,6-15H2,1-5H3/t16?,17-/m0/s1
InChIKeyVVVLZVLUOSXEMG-DJNXLDHESA-N
XLogP2.35
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate
CID 67080790
tert-butyl (2R)-2-(hydroxymethyl)-3-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999588
tert-butyl 4-but-3-enyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 66999044
tert-butyl 6-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)-1,4-diazepane-1-carboxylate
CID 67080770
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
CID 67080578
CID 67080578
tert-butyl (2S)-4-[(2S)-1-tert-butylsilyloxy-1,1-diphenyl-4-phenylmethoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 154108114
tert-butyl 3-methyl-5-oxo-4-(3-piperidin-1-ylpropyl)piperazine-1-carboxylate
CID 66999542
tert-butyl 2-[2-(2-piperidin-1-ylethoxy)ethoxy]acetate
CID 159756048
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-piperidin-1-ylbutanoic acid
CID 139534274
1-O-tert-butyl 2-O-methyl (2R)-4-(2-methoxyethyl)piperazine-1,2-dicarboxylate
CID 170553356
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate (CID 68536599) is tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate is COC[C@H](CCN1CCCCC1)N1CCN(C(=O)OC(C)(C)C)C(C)C1=O.
What is the InChIKey of tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is VVVLZVLUOSXEMG-DJNXLDHESA-N. The full InChI is InChI=1S/C20H37N3O4/c1-16-18(24)23(14-13-22(16)19(25)27-20(2,3)4)17(15-26-5)9-12-21-10-7-6-8-11-21/h16-17H,6-15H2,1-5H3/t16?,17-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 383.53 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 68536599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).