ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride

C13H25ClN2O4 — CID 18593551

IUPACethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride
SMILESC=CCOCC(O)CN1CCN(C(=O)OCC)CC1.Cl
InChIInChI=1S/C13H24N2O4.ClH/c1-3-9-18-11-12(16)10-14-5-7-15(8-6-14)13(17)19-4-2;/h3,12,16H,1,4-11H2,2H3;1H
InChIKeyIVWQTBMLJWWBKT-UHFFFAOYSA-N
MW308.81 g/mol
LogP0.75
Rot. Bonds7

About ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride

ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 18593551) has the molecular formula C13H25ClN2O4 and a molecular weight of 308.81 g/mol. Its IUPAC name is ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride
PubChem CID18593551
Molecular FormulaC13H25ClN2O4
Molecular Weight308.81 g/mol
Exact Mass308.15
IUPAC Nameethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride
SMILESC=CCOCC(O)CN1CCN(C(=O)OCC)CC1.Cl
InChIInChI=1S/C13H24N2O4.ClH/c1-3-9-18-11-12(16)10-14-5-7-15(8-6-14)13(17)19-4-2;/h3,12,16H,1,4-11H2,2H3;1H
InChIKeyIVWQTBMLJWWBKT-UHFFFAOYSA-N
XLogP0.75
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methylpiperazin-1-yl)-3-(prop-2-en-1-yloxy)propan-2-ol
CID 18593528
Ethyl 4-[3-(allyloxy)-2-hydroxypropyl]-1-piperazinecarboxylate
CID 18593552
Ethyl 4-(2-hydroxy-3-isopropoxypropyl)piperazine-1-carboxylate hydrochloride
CID 16807156
1-(Allyloxy)-3-(4-methylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 18593527
prop-2-enyl N-(2-hydroxyethyl)-N-(2-hydroxy-3-prop-2-enoxypropyl)carbamate
CID 88311363
prop-2-enyl N-(1-hydroxyethyl)-N-(2-hydroxy-3-prop-2-enoxypropyl)carbamate
CID 88311366
1-(Allyloxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dihydrochloride
CID 18593529
1-(Allyloxy)-3-(4-ethyl-1-piperazinyl)-2-propanol dihydrochloride
CID 18593530
(2R)-1-(4-ethylpiperazin-1-yl)-3-prop-2-enoxypropan-2-ol
CID 29124519
(2S)-1-(4-ethylpiperazin-1-yl)-3-prop-2-enoxypropan-2-ol
CID 29124522
ethyl 4-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate
CID 29132554
ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate
CID 29132556

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride (CID 18593551) is ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride is C=CCOCC(O)CN1CCN(C(=O)OCC)CC1.Cl.
What is the InChIKey of ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is IVWQTBMLJWWBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.ClH/c1-3-9-18-11-12(16)10-14-5-7-15(8-6-14)13(17)19-4-2;/h3,12,16H,1,4-11H2,2H3;1H.
What are the key properties of ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride?
ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxy-3-prop-2-enoxypropyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 18593551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).