ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate

C13H24N2O4 — CID 29132556

IUPACethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate
SMILESC=CCOC[C@@H](O)CN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C13H24N2O4/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/t12-/m0/s1
InChIKeyDJJFYZYMFJILBT-LBPRGKRZSA-N
MW272.34 g/mol
LogP0.32
Rot. Bonds7

About ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate (PubChem CID 29132556) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate
PubChem CID29132556
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate
SMILESC=CCOC[C@@H](O)CN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C13H24N2O4/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/t12-/m0/s1
InChIKeyDJJFYZYMFJILBT-LBPRGKRZSA-N
XLogP0.32
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.32
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate (CID 29132556) is ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate is C=CCOC[C@@H](O)CN1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate?
The InChIKey is DJJFYZYMFJILBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N2O4/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/t12-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 29132556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).