tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate

C17H32N2O4 — CID 126836827

IUPACtert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)N1CCN(CCCCCO)CC1
InChIInChI=1S/C17H32N2O4/c1-17(2,3)23-16(22)8-7-15(21)19-12-10-18(11-13-19)9-5-4-6-14-20/h20H,4-14H2,1-3H3
InChIKeyINYTWQQQCOGBKB-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.42
Rot. Bonds8

About tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate

tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate (PubChem CID 126836827) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate
PubChem CID126836827
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)N1CCN(CCCCCO)CC1
InChIInChI=1S/C17H32N2O4/c1-17(2,3)23-16(22)8-7-15(21)19-12-10-18(11-13-19)9-5-4-6-14-20/h20H,4-14H2,1-3H3
InChIKeyINYTWQQQCOGBKB-UHFFFAOYSA-N
XLogP1.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
3-(azocan-1-yl)-1-[4-(4-hydroxybutyl)piperazin-1-yl]propan-1-one
CID 46994863
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
CID 110923851
tert-butyl 4-(3,5-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 106706964
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate (CID 126836827) is tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate is CC(C)(C)OC(=O)CCC(=O)N1CCN(CCCCCO)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate?
The InChIKey is INYTWQQQCOGBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-17(2,3)23-16(22)8-7-15(21)19-12-10-18(11-13-19)9-5-4-6-14-20/h20H,4-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate?
tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate has a molecular weight of 328.45 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 126836827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).