tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate

C20H39N3O5 — CID 95785445

IUPACtert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate
SMILESCCC[C@@H](C(=O)NCCCOCCOC)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H39N3O5/c1-6-8-17(18(24)21-9-7-14-27-16-15-26-5)22-10-12-23(13-11-22)19(25)28-20(2,3)4/h17H,6-16H2,1-5H3,(H,21,24)/t17-/m0/s1
InChIKeyFLXODIGXYHFIID-KRWDZBQOSA-N
MW401.55 g/mol
LogP1.88
Rot. Bonds11

About tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate (PubChem CID 95785445) has the molecular formula C20H39N3O5 and a molecular weight of 401.55 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate
PubChem CID95785445
Molecular FormulaC20H39N3O5
Molecular Weight401.55 g/mol
Exact Mass401.29
IUPAC Nametert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate
SMILESCCC[C@@H](C(=O)NCCCOCCOC)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H39N3O5/c1-6-8-17(18(24)21-9-7-14-27-16-15-26-5)22-10-12-23(13-11-22)19(25)28-20(2,3)4/h17H,6-16H2,1-5H3,(H,21,24)/t17-/m0/s1
InChIKeyFLXODIGXYHFIID-KRWDZBQOSA-N
XLogP1.88
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111406981
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl 4-hexan-2-ylpiperazine-1-carboxylate
CID 134516807
tert-butyl 4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxylate
CID 129370784
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxypiperidine-1-carboxylate
CID 155783145
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 4-(3-propan-2-yloxypropylcarbamoyl)piperidine-1-carboxylate
CID 3493104
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063009

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate (CID 95785445) is tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate is CCC[C@@H](C(=O)NCCCOCCOC)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate?
The InChIKey is FLXODIGXYHFIID-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H39N3O5/c1-6-8-17(18(24)21-9-7-14-27-16-15-26-5)22-10-12-23(13-11-22)19(25)28-20(2,3)4/h17H,6-16H2,1-5H3,(H,21,24)/t17-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate has a molecular weight of 401.55 g/mol, XLogP of 1.88, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1-[3-(2-methoxyethoxy)propylamino]-1-oxopentan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 95785445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).