[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate

C15H30N2O6 — CID 177180290

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
SMILESO=C(CCCN1CCN(CCO)CC1)OCC(CO)(CO)CO
InChIInChI=1S/C15H30N2O6/c18-9-8-17-6-4-16(5-7-17)3-1-2-14(22)23-13-15(10-19,11-20)12-21/h18-21H,1-13H2
InChIKeyYARACNKRTHOSID-UHFFFAOYSA-N
MW334.41 g/mol
LogP-2.12
Rot. Bonds11

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate (PubChem CID 177180290) has the molecular formula C15H30N2O6 and a molecular weight of 334.41 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
PubChem CID177180290
Molecular FormulaC15H30N2O6
Molecular Weight334.41 g/mol
Exact Mass334.21
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
SMILESO=C(CCCN1CCN(CCO)CC1)OCC(CO)(CO)CO
InChIInChI=1S/C15H30N2O6/c18-9-8-17-6-4-16(5-7-17)3-1-2-14(22)23-13-15(10-19,11-20)12-21/h18-21H,1-13H2
InChIKeyYARACNKRTHOSID-UHFFFAOYSA-N
XLogP-2.12
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172948333
[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoyloxymethyl]-3-(3,7,11-trimethyldodecanoyloxy)-2-(3,7,11-trimethyldodecanoyloxymethyl)propyl] 3,7,11-trimethyldodecanoate
CID 172948395
(3,5-dihydroxyphenyl)methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
CID 166142890
4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoic acid
CID 22683899
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-sulfanylpentanoate
CID 175923168
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate
CID 172948347
[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate
CID 172948346
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
CID 118685314
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
[2-(12-hydroxydodecanoyloxymethyl)-2-(hydroxymethyl)butyl] 12-hydroxydodecanoate
CID 101287211

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate (CID 177180290) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate is O=C(CCCN1CCN(CCO)CC1)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate?
The InChIKey is YARACNKRTHOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O6/c18-9-8-17-6-4-16(5-7-17)3-1-2-14(22)23-13-15(10-19,11-20)12-21/h18-21H,1-13H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate has a molecular weight of 334.41 g/mol, XLogP of -2.12, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 177180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).